5-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 395654
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1sc(C(=O)O)cc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C14H17N3O3S/c1-3-6-17-9(2)11(8-16-17)13(18)15-7-10-4-5-12(21-10)14(19)20/h4-5,8H,3,6-7H2,1-2H3,(H,15,18)(H,19,20)
• InChIKey: GNXDEXPINVKJBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[(5-methyl-1-propylpyrazol-4-yl)formamido]methyl}thiophene-2-carboxylic acid
• 别名: 5-({[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}methyl)-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3423889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16702926
• LogD (pH = 7.4): -1.4365423
• Log P: 1.8404478
• 摩尔折射率: 91.9016 cm^3
• 极化性: 29.723429 Å^3
• 极化表面积: 84.22 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.31
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6