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

• ChemBase编号: 472165
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: C(=O)(c1cc(c2cn(nc2)CC)nc2c1cccc2)N(Cc1cnccc1)C(C)C
• Canonical SMILES: CCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(C(C)C)Cc1cccnc1
• InChI: InChI=1S/C24H25N5O/c1-4-28-16-19(14-26-28)23-12-21(20-9-5-6-10-22(20)27-23)24(30)29(17(2)3)15-18-8-7-11-25-13-18/h5-14,16-17H,4,15H2,1-3H3
• InChIKey: CNAFNODFKUTDQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4544992
• LogD (pH = 7.4): 3.52581
• Log P: 3.5268202
• 摩尔折射率: 128.8904 cm^3
• 极化性: 47.267033 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.67
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6