N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1H-indole-5-carboxamide

• ChemBase编号: 715568
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c([nH]cc3)cc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C23H29N5O/c29-23(18-7-8-22-17(13-18)9-10-24-22)25-15-19-14-21-16-27(11-4-12-28(21)26-19)20-5-2-1-3-6-20/h7-10,13-14,20,24H,1-6,11-12,15-16H2,(H,25,29)
• InChIKey: QLYGABQVDNFDLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1H-indole-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1H-indole-5-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.749346
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3424023
• LogD (pH = 7.4): 2.1156375
• Log P: 2.9292324
• 摩尔折射率: 126.4442 cm^3
• 极化性: 45.018005 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.48
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4