2-[5-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 854108
• 分子式: C18H16N4O3S
• 平均质量: 368.40964
• 单一同位素质量: 368.09431139
• SMILES: c1(n(nc(n1)Cc1sccc1)CC(=O)O)C1c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(C1)c1nc(nn1CC(=O)O)Cc1cccs1
• InChI: InChI=1S/C18H16N4O3S/c23-16-9-13(12-5-1-2-6-14(12)19-16)18-20-15(8-11-4-3-7-26-11)21-22(18)10-17(24)25/h1-7,13H,8-10H2,(H,19,23)(H,24,25)
• InChIKey: YQHTYMYLFKOBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.055699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1901578
• LogD (pH = 7.4): -0.5023365
• Log P: 2.6480198
• 摩尔折射率: 108.6791 cm^3
• 极化性: 36.11573 Å^3
• 极化表面积: 97.11 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: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.16
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5