N-[(4,6-dimethylpyridin-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 751419
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1c(cc(nc1)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1cnc(cc1C)C)C)C
• InChI: InChI=1S/C17H24N4O/c1-11(2)6-15-8-16(21(5)20-15)17(22)19-10-14-9-18-13(4)7-12(14)3/h7-9,11H,6,10H2,1-5H3,(H,19,22)
• InChIKey: CDMFYXYDXWUBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-3-yl)methyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(4,6-dimethyl-3-pyridinyl)methyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3813305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3159748
• LogD (pH = 7.4): 2.0765944
• Log P: 2.1105094
• 摩尔折射率: 99.2704 cm^3
• 极化性: 33.084476 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.99
• LOG S: -1.79
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5