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

• ChemBase编号: 677332
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1(c(nnc1SCC(=O)O)Cc1c([nH]nc1C)C)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H17N5O2S/c1-10-13(11(2)18-17-10)8-14-19-20-16(24-9-15(22)23)21(14)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18)(H,22,23)
• InChIKey: AYYMKJKNUQAEGB-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-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• IUPAC传统名: ({5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• 别名: ({5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}thio)acetic acid

理论计算性质

JChem

• Acid pKa: 3.749055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14573447
• LogD (pH = 7.4): -1.5273107
• Log P: 1.1787235
• 摩尔折射率: 105.2782 cm^3
• 极化性: 35.505028 Å^3
• 极化表面积: 96.69 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: 5
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.13
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6