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

• ChemBase编号: 344205
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c2c(nc(c1)C)c(ccc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N(Cc2c(C)nn(c2C)C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H24N4O/c1-12-8-7-9-16-17(10-13(2)21-19(12)16)20(25)23(5)11-18-14(3)22-24(6)15(18)4/h7-10H,11H2,1-6H3
• InChIKey: BVTKNCZETZCBTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,8-trimethyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N,2,8-trimethyl-N-[(trimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
• 别名: N,2,8-trimethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5510223
• LogD (pH = 7.4): 2.5568743
• Log P: 2.5569491
• 摩尔折射率: 111.741 cm^3
• 极化性: 38.6854 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: 2.63
• LOG S: -3.9
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3