5-{[cyclopropyl(3-methylpyridin-2-yl)methyl]carbamoyl}thiophene-2-carboxylic acid

• ChemBase编号: 351163
• 分子式: C16H16N2O3S
• 平均质量: 316.37484
• 单一同位素质量: 316.08816338
• SMILES: s1c(C(=O)NC(c2ncccc2C)C2CC2)ccc1C(=O)O
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C16H16N2O3S/c1-9-3-2-8-17-13(9)14(10-4-5-10)18-15(19)11-6-7-12(22-11)16(20)21/h2-3,6-8,10,14H,4-5H2,1H3,(H,18,19)(H,20,21)
• InChIKey: AZQQQVDMUWYKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[cyclopropyl(3-methylpyridin-2-yl)methyl]carbamoyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[cyclopropyl(3-methylpyridin-2-yl)methyl]carbamoyl}thiophene-2-carboxylic acid
• 别名: 5-({[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}carbonyl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2712407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7474453
• LogD (pH = 7.4): -0.5489742
• Log P: 1.571067
• 摩尔折射率: 82.6253 cm^3
• 极化性: 31.33533 Å^3
• 极化表面积: 79.29 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.27
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5