N,1-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-5-(thiophen-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 384241
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c(c1)c1cccs1)C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H19N5OS/c1-23(13-15-12-21-25(14-15)16-7-4-3-5-8-16)20(26)17-11-18(24(2)22-17)19-9-6-10-27-19/h3-12,14H,13H2,1-2H3
• InChIKey: DDGLIZNWLFUDAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2395828
• LogD (pH = 7.4): 3.2396145
• Log P: 3.2396147
• 摩尔折射率: 118.3391 cm^3
• 极化性: 41.696823 Å^3
• 极化表面积: 55.95 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: 1.59
• LOG S: -3.31
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5