N,7-dimethyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 508700
• 分子式: C22H25N7O
• 平均质量: 403.4802
• 单一同位素质量: 403.21205846
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N(Cc3n(cnn3)C)C)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N(Cc1nncn1C)C)c1cnn(c1)C(C)C
• InChI: InChI=1S/C22H25N7O/c1-14(2)29-11-16(10-24-29)19-9-18(17-7-6-15(3)8-20(17)25-19)22(30)27(4)12-21-26-23-13-28(21)5/h6-11,13-14H,12H2,1-5H3
• InChIKey: MZLXGVVESSFVEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7-dimethyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 2-(1-isopropylpyrazol-4-yl)-N,7-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
• 别名: 2-(1-isopropyl-1H-pyrazol-4-yl)-N,7-dimethyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.118787
• LogD (pH = 7.4): 2.119024
• Log P: 2.119027
• 摩尔折射率: 128.7346 cm^3
• 极化性: 45.73141 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: 1.44
• LOG S: -3.37
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5