N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}thiophene-3-carboxamide

• ChemBase编号: 470032
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: n1(c(c(cn1)C(NC(=O)c1cscc1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccsc1)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C18H19N3OS/c1-12-6-4-5-7-17(12)21-14(3)16(10-19-21)13(2)20-18(22)15-8-9-23-11-15/h4-11,13H,1-3H3,(H,20,22)
• InChIKey: HQBGWLXYULJONG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}thiophene-3-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}thiophene-3-carboxamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.955387
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7677598
• LogD (pH = 7.4): 3.7678523
• Log P: 3.7678535
• 摩尔折射率: 94.7229 cm^3
• 极化性: 35.696804 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 3.98
• LOG S: -5.69
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4