5-acetyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]thiophene-3-carboxamide

• ChemBase编号: 843833
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1n(c(c(c1C)CCNC(=O)c1cc(sc1)C(=O)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C16H21N3O2S/c1-5-19-11(3)14(10(2)18-19)6-7-17-16(21)13-8-15(12(4)20)22-9-13/h8-9H,5-7H2,1-4H3,(H,17,21)
• InChIKey: KCONQNMHVFFASS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.149044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.644489
• LogD (pH = 7.4): 1.6467954
• Log P: 1.6468248
• 摩尔折射率: 100.0866 cm^3
• 极化性: 32.82178 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.96
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6