1-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 771862
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C21H24N4O/c1-4-7-17-14-19(25(3)24-17)21(26)23-20(16-10-12-22-13-11-16)18-9-6-5-8-15(18)2/h5-6,8-14,20H,4,7H2,1-3H3,(H,23,26)
• InChIKey: JMUGIJZWUZDCCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-[(2-methylphenyl)(4-pyridinyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.458108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3699903
• LogD (pH = 7.4): 3.4747965
• Log P: 3.4763603
• 摩尔折射率: 114.4131 cm^3
• 极化性: 39.070187 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.2
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6