N-(2-hydroxyethyl)-5-(3-methylquinolin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 403922
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nn2c(c1)CN(c1nc3c(cc1C)cccc3)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)c1nc2ccccc2cc1C
• InChI: InChI=1S/C20H23N5O2/c1-14-11-15-5-2-3-6-17(15)22-19(14)24-8-4-9-25-16(13-24)12-18(23-25)20(27)21-7-10-26/h2-3,5-6,11-12,26H,4,7-10,13H2,1H3,(H,21,27)
• InChIKey: LLIORQKGXTYRLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.020695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4044857
• LogD (pH = 7.4): 2.0567424
• Log P: 2.077657
• 摩尔折射率: 115.9479 cm^3
• 极化性: 39.937424 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: 2.04
• LOG S: -3.61
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4