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

• ChemBase ID: 597840
• Molecular Formular: C24H30N6O2
• Molecular Mass: 434.534
• Monoisotopic Mass: 434.24302423
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1)C
• InChI: InChI=1S/C24H30N6O2/c1-28(2)20-9-7-19(8-10-20)5-3-14-29-15-12-23-27-26-22(30(23)17-16-29)11-13-25-24(31)21-6-4-18-32-21/h3-10,18H,11-17H2,1-2H3,(H,25,31)/b5-3+
• InChIKey: HIXSFNWXPDMNRW-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34802535
• LogD (pH = 7.4): 1.3836609
• Log P: 1.8096992
• Molar Refractivity: 129.0906 cm^3
• Polarizability: 47.024746 Å^3
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.99
• LOG S: -5.6
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 7