2-{5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 521994
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: n1c(nn(c1CCc1c(ncs1)C)CC(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCc1scnc1C)c1ccncc1
• InChI: InChI=1S/C15H15N5O2S/c1-10-12(23-9-17-10)2-3-13-18-15(11-4-6-16-7-5-11)19-20(13)8-14(21)22/h4-7,9H,2-3,8H2,1H3,(H,21,22)
• InChIKey: XOISPEXWPGKBPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2374644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21058717
• LogD (pH = 7.4): -1.4715232
• Log P: 1.2537123
• 摩尔折射率: 106.9759 cm^3
• 极化性: 32.537735 Å^3
• 极化表面积: 93.79 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: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.13
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 6