N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 835832
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H19N5O/c1-11-5-4-6-13(7-11)16-15(10-19-20-16)17(23)18-9-14-8-12(2)21-22(14)3/h4-8,10H,9H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: YESJPJRUADCULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.917595
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1010566
• LogD (pH = 7.4): 2.1006298
• Log P: 2.1019478
• 摩尔折射率: 101.5109 cm^3
• 极化性: 34.4512 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.11
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4