2-(1-methyl-1H-pyrazol-4-yl)-N-(propan-2-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 791380
• 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(Cc1cnccc1)C(C)C
• Canonical SMILES: Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(C(C)C)Cc1cccnc1
• InChI: InChI=1S/C23H23N5O/c1-16(2)28(14-17-7-6-10-24-12-17)23(29)20-11-22(18-13-25-27(3)15-18)26-21-9-5-4-8-19(20)21/h4-13,15-16H,14H2,1-3H3
• InChIKey: YGUZBCJPSGEMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazol-4-yl)-N-(propan-2-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N-isopropyl-2-(1-methylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• 别名: N-isopropyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Log P: 3.1700122
• 摩尔折射率: 124.1418 cm^3
• 极化性: 45.4207 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.097689
• LogD (pH = 7.4): 3.169002

Provided by Chembridge

• 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
• 质子受体: 4
• 质子供体: 0