N-[(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)methyl]benzenesulfonamide

• ChemBase ID: 405735
• Molecular Formular: C23H31N5O2S
• Molecular Mass: 441.58954
• Monoisotopic Mass: 441.21984626
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)c1ccccc1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCc2n(CC1)c(nn2)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C23H31N5O2S/c1-18(2)20-10-8-19(9-11-20)17-27-13-12-22-25-26-23(28(22)15-14-27)16-24-31(29,30)21-6-4-3-5-7-21/h3-8,20,24H,1,9-17H2,2H3/t20-/m1/s1
• InChIKey: XCKGJIURPBQWCV-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(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)methyl]benzenesulfonamide
• IUPAC Traditional name: N-[(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)methyl]benzenesulfonamide
• Synonyms: N-[(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)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.164101
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15161131
• LogD (pH = 7.4): 1.6079036
• Log P: 2.2830162
• Molar Refractivity: 125.7137 cm^3
• Polarizability: 48.178486 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.71
• LOG S: -4.4
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6