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

• ChemBase编号: 645333
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N(Cc3ccncc3)C)c1)cccc2
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1cnn(c1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C23H23N5O/c1-16(2)28-15-18(13-25-28)22-12-20(19-6-4-5-7-21(19)26-22)23(29)27(3)14-17-8-10-24-11-9-17/h4-13,15-16H,14H2,1-3H3
• InChIKey: MNXBLEKLNLQWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 2-(1-isopropylpyrazol-4-yl)-N-methyl-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
• 别名: 2-(1-isopropyl-1H-pyrazol-4-yl)-N-methyl-N-(pyridin-4-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): 3.0603418
• LogD (pH = 7.4): 3.168392
• Log P: 3.1700122
• 摩尔折射率: 124.1418 cm^3
• 极化性: 45.42019 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