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

• ChemBase编号: 666208
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(C(=O)NC(Cc2[nH]nc(c2)C)C)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C15H21N3OS/c1-5-13-11(4)20-8-14(13)15(19)16-9(2)6-12-7-10(3)17-18-12/h7-9H,5-6H2,1-4H3,(H,16,19)(H,17,18)
• InChIKey: VBNXOXAIHBSTDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.79109
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.987093
• LogD (pH = 7.4): 2.9884014
• Log P: 2.988418
• 摩尔折射率: 83.8906 cm^3
• 极化性: 30.8814 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.89
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5