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

• ChemBase编号: 482463
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1(c(nnc1SCC(=O)O)Cc1c([nH]nc1C)C)c1cnccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccnc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H16N6O2S/c1-9-12(10(2)18-17-9)6-13-19-20-15(24-8-14(22)23)21(13)11-4-3-5-16-7-11/h3-5,7H,6,8H2,1-2H3,(H,17,18)(H,22,23)
• InChIKey: LUQWLVZAKKVJCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.012864
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0316337
• LogD (pH = 7.4): -2.5391047
• Log P: -0.59944993
• 摩尔折射率: 103.1213 cm^3
• 极化性: 34.63674 Å^3
• 极化表面积: 109.58 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: 2
• Log P: 1.81
• LOG S: -2.86
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 6