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

• ChemBase编号: 671791
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2cc(ccc2)C)C)n(ncc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN(C(=O)c1ccnn1C)C
• InChI: InChI=1S/C17H19N5O/c1-13-5-4-6-15(9-13)22-12-14(10-19-22)11-20(2)17(23)16-7-8-18-21(16)3/h4-10,12H,11H2,1-3H3
• InChIKey: BBXFFMKNHWFKIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}pyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-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): 1.9427662
• LogD (pH = 7.4): 1.9428118
• Log P: 1.9428124
• 摩尔折射率: 101.7262 cm^3
• 极化性: 33.85016 Å^3
• 极化表面积: 55.95 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -4.45
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4