2-(1-ethyl-1H-pyrazol-4-yl)-N,7-dimethyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 658996
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(C(=O)N(Cc2cnccc2)C)c2c(nc(c3cn(nc3)CC)c1)cc(cc2)C
• Canonical SMILES: CCn1ncc(c1)c1nc2cc(C)ccc2c(c1)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C23H23N5O/c1-4-28-15-18(13-25-28)21-11-20(19-8-7-16(2)10-22(19)26-21)23(29)27(3)14-17-6-5-9-24-12-17/h5-13,15H,4,14H2,1-3H3
• InChIKey: SMTYXXJBZUALDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-N,7-dimethyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 2-(1-ethylpyrazol-4-yl)-N,7-dimethyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• 别名: 2-(1-ethyl-1H-pyrazol-4-yl)-N,7-dimethyl-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): 3.1944656
• LogD (pH = 7.4): 3.2658474
• Log P: 3.2668586
• 摩尔折射率: 124.7642 cm^3
• 极化性: 45.338566 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: 3.0
• LOG S: -3.28
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5