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

• ChemBase编号: 520097
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1(c(nnc1CCc1c([nH]nc1C)C)SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H19N5O2S/c1-11-14(12(2)19-18-11)8-9-15-20-21-17(25-10-16(23)24)22(15)13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,18,19)(H,23,24)
• InChIKey: ZWUPDNQACLJIOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.948082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.56289846
• LogD (pH = 7.4): -0.98109
• Log P: 1.7539376
• 摩尔折射率: 109.8792 cm^3
• 极化性: 37.267372 Å^3
• 极化表面积: 96.69 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: 5
• 质子供体: 2
• Log P: 3.71
• LOG S: -4.58
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7