5-[2-(hydroxymethyl)pyridin-4-yl]-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 357398
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nn2c(c1)CN(c1cc(ncc1)CO)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: OCc1nccc(c1)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-14-16-11-17(7-8-21-16)24-9-4-10-25-18(13-24)12-19(23-25)20(27)22-15-5-2-1-3-6-15/h1-3,5-8,11-12,26H,4,9-10,13-14H2,(H,22,27)
• InChIKey: QTVSKVROLXWMOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.544483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18487744
• LogD (pH = 7.4): 0.79500467
• Log P: 1.6162436
• 摩尔折射率: 116.0748 cm^3
• 极化性: 38.604534 Å^3
• 极化表面积: 83.28 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.11
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4