5-benzyl-N-(pyridin-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 581857
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C21H23N5O/c27-21(23-14-18-8-4-9-22-13-18)20-12-19-16-25(10-5-11-26(19)24-20)15-17-6-2-1-3-7-17/h1-4,6-9,12-13H,5,10-11,14-16H2,(H,23,27)
• InChIKey: MOAUZUPPWXIHHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.969758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13496464
• LogD (pH = 7.4): 1.6545297
• Log P: 1.8423791
• 摩尔折射率: 116.9494 cm^3
• 极化性: 40.02603 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.08
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5