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

• ChemBase编号: 828032
• 分子式: C12H17N5O2S
• 平均质量: 295.36068
• 单一同位素质量: 295.11029581
• SMILES: n1(c(nnc1CCc1c([nH]nc1C)C)SCC(=O)O)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C12H17N5O2S/c1-7-9(8(2)14-13-7)4-5-10-15-16-12(17(10)3)20-6-11(18)19/h4-6H2,1-3H3,(H,13,14)(H,18,19)
• InChIKey: UOKBSFRLSAPFKU-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-methyl-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-methyl-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• 别名: ({5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7914312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3754351
• LogD (pH = 7.4): -2.7454402
• Log P: -0.11556128
• 摩尔折射率: 79.7823 cm^3
• 极化性: 28.835781 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: 1.52
• LOG S: -2.26
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6