N-cyclohexyl-N,7,8-trimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 639017
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(C(=O)N(C2CCCCC2)C)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N(C2CCCCC2)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C23H28N4O/c1-15-10-11-19-20(23(28)27(4)18-8-6-5-7-9-18)12-21(25-22(19)16(15)2)17-13-24-26(3)14-17/h10-14,18H,5-9H2,1-4H3
• InChIKey: HTAQJMVWHQSGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N,7,8-trimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-cyclohexyl-N,7,8-trimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-cyclohexyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.715823
• LogD (pH = 7.4): 4.7159405
• Log P: 4.715942
• 摩尔折射率: 123.6153 cm^3
• 极化性: 45.052624 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.59
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3