N,1-dimethyl-3-(2-methylpropyl)-N-(quinolin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 335207
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(Cc1ccc2c(n1)cccc2)C)C)C
• InChI: InChI=1S/C20H24N4O/c1-14(2)11-17-12-19(24(4)22-17)20(25)23(3)13-16-10-9-15-7-5-6-8-18(15)21-16/h5-10,12,14H,11,13H2,1-4H3
• InChIKey: DHIVNXLMIXVCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(2-methylpropyl)-N-(quinolin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-5-(2-methylpropyl)-N-(quinolin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N,1-dimethyl-N-(2-quinolinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1415367
• LogD (pH = 7.4): 3.146134
• Log P: 3.1461928
• 摩尔折射率: 110.0904 cm^3
• 极化性: 38.92757 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.1
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5