5-benzyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 342151
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)NC(c1n(cnn1)C)C
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1ccccc1)NC(c1nncn1C)C
• InChI: InChI=1S/C20H25N7O/c1-15(19-23-21-14-25(19)2)22-20(28)18-11-17-13-26(9-6-10-27(17)24-18)12-16-7-4-3-5-8-16/h3-5,7-8,11,14-15H,6,9-10,12-13H2,1-2H3,(H,22,28)
• InChIKey: WSQGXGQGUYHSDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-benzyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-benzyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.990011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78816164
• LogD (pH = 7.4): 0.65993816
• Log P: 0.84673655
• 摩尔折射率: 120.9949 cm^3
• 极化性: 40.47307 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.48
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5