N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N,7,8-trimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 752637
• 分子式: C22H25N7O
• 平均质量: 403.4802
• 单一同位素质量: 403.21205846
• SMILES: c1(C(=O)N(Cc2n(cnn2)CC)C)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C)C
• InChI: InChI=1S/C22H25N7O/c1-6-29-13-23-26-20(29)12-27(4)22(30)18-9-19(16-10-24-28(5)11-16)25-21-15(3)14(2)7-8-17(18)21/h7-11,13H,6,12H2,1-5H3
• InChIKey: DKNCLGORQKMRCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N,7,8-trimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N,7,8-trimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N,7,8-trimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.215638
• LogD (pH = 7.4): 2.2158704
• Log P: 2.2158732
• 摩尔折射率: 129.357 cm^3
• 极化性: 45.652195 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.49
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5