N-[2-(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-3-carboxamide

• ChemBase ID: 832629
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C23H31N5O2/c1-17(2)19-5-3-18(4-6-19)15-27-11-8-22-26-25-21(28(22)13-12-27)7-10-24-23(29)20-9-14-30-16-20/h3,9,14,16,19H,1,4-8,10-13,15H2,2H3,(H,24,29)/t19-/m1/s1
• InChIKey: RPQNLVSDSHTAGQ-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-3-carboxamide
• IUPAC Traditional name: N-[2-(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-3-carboxamide
• Synonyms: N-[2-(7-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56628567
• LogD (pH = 7.4): 1.1984332
• Log P: 1.904884
• Molar Refractivity: 119.847 cm^3
• Polarizability: 44.454235 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.78
• LOG S: -4.86
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7