N-methyl-N-[(2-methylpyridin-4-yl)methyl]-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 848845
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N(Cc3cc(ncc3)C)C)c1)cccc2
• Canonical SMILES: Cc1nccc(c1)CN(C(=O)c1cc(nc2c1cccc2)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C24H25N5O/c1-16(2)29-15-19(13-26-29)23-12-21(20-7-5-6-8-22(20)27-23)24(30)28(4)14-18-9-10-25-17(3)11-18/h5-13,15-16H,14H2,1-4H3
• InChIKey: AFRHZTNBMUHCFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methylpyridin-4-yl)methyl]-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 2-(1-isopropylpyrazol-4-yl)-N-methyl-N-[(2-methylpyridin-4-yl)methyl]quinoline-4-carboxamide
• 别名: 2-(1-isopropyl-1H-pyrazol-4-yl)-N-methyl-N-[(2-methylpyridin-4-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.900205
• LogD (pH = 7.4): 3.2926848
• Log P: 3.3013825
• 摩尔折射率: 128.7333 cm^3
• 极化性: 47.187214 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: 3.31
• LOG S: -3.64
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5