N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(pyridin-3-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 855299
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: C(=O)(c1cc(c2cn(nc2)C)nc2c1cccc2)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1cc(nc2c1cccc2)c1cnn(c1)C)C)c1cccnc1
• InChI: InChI=1S/C23H23N5O/c1-4-22(16-8-7-11-24-13-16)28(3)23(29)19-12-21(17-14-25-27(2)15-17)26-20-10-6-5-9-18(19)20/h5-15,22H,4H2,1-3H3
• InChIKey: ZSANFWTVDQDCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(pyridin-3-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: N-methyl-2-(1-methylpyrazol-4-yl)-N-[1-(pyridin-3-yl)propyl]quinoline-4-carboxamide
• 别名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(1-pyridin-3-ylpropyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.26705
• LogD (pH = 7.4): 3.3347726
• Log P: 3.3357267
• 摩尔折射率: 123.9172 cm^3
• 极化性: 45.420254 Å^3
• 极化表面积: 63.91 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: 2.81
• LOG S: -3.11
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5