N,3,6-trimethyl-2-(1H-pyrazol-4-yl)-N-[3-(pyrrolidin-1-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 665745
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(c(c(nc2c1cc(cc2)C)c1c[nH]nc1)C)C(=O)N(CCCN1CCCC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N(CCCN1CCCC1)C)c(c(n2)c1c[nH]nc1)C
• InChI: InChI=1S/C23H29N5O/c1-16-7-8-20-19(13-16)21(17(2)22(26-20)18-14-24-25-15-18)23(29)27(3)9-6-12-28-10-4-5-11-28/h7-8,13-15H,4-6,9-12H2,1-3H3,(H,24,25)
• InChIKey: PSUGMHNPWYUKAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6-trimethyl-2-(1H-pyrazol-4-yl)-N-[3-(pyrrolidin-1-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: N,3,6-trimethyl-2-(1H-pyrazol-4-yl)-N-[3-(pyrrolidin-1-yl)propyl]quinoline-4-carboxamide
• 别名: N,3,6-trimethyl-2-(1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.402026
• Log P: 3.2773972
• 摩尔折射率: 117.8106 cm^3
• 极化性: 46.65525 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.446105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.040517766

Provided by Chembridge

• Log P: 3.37
• LOG S: -4.93
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1