5-(4-methylphenyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 702778
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1cc([nH]n1)c1ccc(cc1)C)NCCc1ncsc1
• InChI: InChI=1S/C16H16N4OS/c1-11-2-4-12(5-3-11)14-8-15(20-19-14)16(21)17-7-6-13-9-22-10-18-13/h2-5,8-10H,6-7H2,1H3,(H,17,21)(H,19,20)
• InChIKey: JRSUJZYYRPJNEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1005535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.519598
• LogD (pH = 7.4): 2.5116336
• Log P: 2.519995
• 摩尔折射率: 87.4016 cm^3
• 极化性: 33.729286 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.03
• LOG S: -2.36
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5