N,8-dimethyl-N-(1-methylpyrrolidin-3-yl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 740786
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)c2c(nc(c3cn(nc3)CCC)c1)c(ccc2)C
• Canonical SMILES: CCCn1ncc(c1)c1cc(C(=O)N(C2CCN(C2)C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H29N5O/c1-5-10-28-14-17(13-24-28)21-12-20(19-8-6-7-16(2)22(19)25-21)23(29)27(4)18-9-11-26(3)15-18/h6-8,12-14,18H,5,9-11,15H2,1-4H3
• InChIKey: SZRGWIDWMJHSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-(1-methylpyrrolidin-3-yl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N,8-dimethyl-N-(1-methylpyrrolidin-3-yl)-2-(1-propylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N,8-dimethyl-N-(1-methylpyrrolidin-3-yl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5478724
• LogD (pH = 7.4): 2.3205688
• Log P: 3.2494268
• 摩尔折射率: 127.4182 cm^3
• 极化性: 46.654446 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 3.37
• LOG S: -4.93
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5