5-{[(4-fluorophenyl)methyl](pyridin-2-ylmethyl)carbamoyl}thiophene-2-carboxylic acid

• ChemBase编号: 832264
• 分子式: C19H15FN2O3S
• 平均质量: 370.3974032
• 单一同位素质量: 370.07874157
• SMILES: c1(sc(cc1)C(=O)O)C(=O)N(Cc1ncccc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1ccc(s1)C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C19H15FN2O3S/c20-14-6-4-13(5-7-14)11-22(12-15-3-1-2-10-21-15)18(23)16-8-9-17(26-16)19(24)25/h1-10H,11-12H2,(H,24,25)
• InChIKey: DAURPTYTHCPJIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-fluorophenyl)methyl](pyridin-2-ylmethyl)carbamoyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[(4-fluorophenyl)methyl](pyridin-2-ylmethyl)carbamoyl}thiophene-2-carboxylic acid
• 别名: 5-{[(4-fluorobenzyl)(pyridin-2-ylmethyl)amino]carbonyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2343295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2783514
• LogD (pH = 7.4): 0.014692032
• Log P: 2.3483753
• 摩尔折射率: 95.6225 cm^3
• 极化性: 35.885395 Å^3
• 极化表面积: 70.5 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: 1
• Log P: 2.77
• LOG S: -2.97
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6