2-{5-[(2-amino-4-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl}benzoic acid

• ChemBase编号: 746738
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: n1(c(nc(n1)CCOC)Cc1sc(nc1C)N)c1c(C(=O)O)cccc1
• Canonical SMILES: COCCc1nn(c(n1)Cc1sc(nc1C)N)c1ccccc1C(=O)O
• InChI: InChI=1S/C17H19N5O3S/c1-10-13(26-17(18)19-10)9-15-20-14(7-8-25-2)21-22(15)12-6-4-3-5-11(12)16(23)24/h3-6H,7-9H2,1-2H3,(H2,18,19)(H,23,24)
• InChIKey: AUWSWIWRIHJXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2-amino-4-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl}benzoic acid
• IUPAC传统名: 2-{5-[(2-amino-4-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl}benzoic acid
• 别名: 2-[5-[(2-amino-4-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3537183
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.15492052
• LogD (pH = 7.4): -1.1724316
• Log P: 0.75846845
• 摩尔折射率: 99.5475 cm^3
• 极化性: 37.081024 Å^3
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.56
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 7