N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide

• ChemBase编号: 455253
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(c1cc2c(s1)CCCCC2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H24N4OS/c23-18(17-9-13-5-2-1-3-6-16(13)24-17)20-11-14-10-15-12-19-7-4-8-22(15)21-14/h9-10,19H,1-8,11-12H2,(H,20,23)
• InChIKey: NDECAQHKAKMPCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• 别名: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4595175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.29526502
• LogD (pH = 7.4): 1.3332345
• Log P: 2.5902956
• 摩尔折射率: 107.96 cm^3
• 极化性: 36.47823 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.86
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3