N,7,8-trimethyl-2-(1H-pyrazol-4-yl)-N-[2-(pyrrolidin-1-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 574869
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N(CCN2CCCC2)C)c2c(nc(c3c[nH]nc3)c1)c(c(cc2)C)C
• Canonical SMILES: CN(C(=O)c1cc(nc2c1ccc(c2C)C)c1c[nH]nc1)CCN1CCCC1
• InChI: InChI=1S/C22H27N5O/c1-15-6-7-18-19(22(28)26(3)10-11-27-8-4-5-9-27)12-20(17-13-23-24-14-17)25-21(18)16(15)2/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,23,24)
• InChIKey: DHFTUZAUDYUKTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7,8-trimethyl-2-(1H-pyrazol-4-yl)-N-[2-(pyrrolidin-1-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N,7,8-trimethyl-2-(1H-pyrazol-4-yl)-N-[2-(pyrrolidin-1-yl)ethyl]quinoline-4-carboxamide
• 别名: N,7,8-trimethyl-2-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.398318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25578076
• LogD (pH = 7.4): 1.9847021
• Log P: 3.2174373
• 摩尔折射率: 112.9452 cm^3
• 极化性: 44.80996 Å^3
• 极化表面积: 65.12 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: 3.49
• LOG S: -4.93
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5