5-{[3-(trimethyl-1H-pyrazol-4-yl)propanamido]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 851037
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1sc(C(=O)O)cc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C15H19N3O3S/c1-9-12(10(2)18(3)17-9)5-7-14(19)16-8-11-4-6-13(22-11)15(20)21/h4,6H,5,7-8H2,1-3H3,(H,16,19)(H,20,21)
• InChIKey: JPMOHIZAAMUTNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(trimethyl-1H-pyrazol-4-yl)propanamido]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[3-(trimethylpyrazol-4-yl)propanamido]methyl}thiophene-2-carboxylic acid
• 别名: 5-({[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]amino}methyl)-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.60293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49266323
• LogD (pH = 7.4): -1.7597834
• Log P: 1.0404752
• 摩尔折射率: 95.8729 cm^3
• 极化性: 31.672268 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: 1.09
• LOG S: -2.48
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6