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

• ChemBase编号: 822336
• 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)c1sccc1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(c1cccs1)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C18H19N3OS/c1-12-7-4-5-8-16(12)21-14(3)15(11-19-21)13(2)20-18(22)17-9-6-10-23-17/h4-11,13H,1-3H3,(H,20,22)
• InChIKey: QNFIRLDJVUZTML-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-2-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}thiophene-2-carboxamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.151436
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9001992
• LogD (pH = 7.4): 3.9002917
• Log P: 3.9002929
• 摩尔折射率: 94.507 cm^3
• 极化性: 35.70245 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: -5.65
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4