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

• ChemBase编号: 738446
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(n(c(nn1)SCC(=O)O)c1ccccc1)Cn1nc(c(c1C)C)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H19N5O2S/c1-11-12(2)20-21(13(11)3)9-15-18-19-17(25-10-16(23)24)22(15)14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3,(H,23,24)
• InChIKey: WHEARGMNWGJCPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7088575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35830936
• LogD (pH = 7.4): -1.0417722
• Log P: 1.7684482
• 摩尔折射率: 120.3124 cm^3
• 极化性: 37.265465 Å^3
• 极化表面积: 85.83 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: 1
• Log P: 1.26
• LOG S: -2.48
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6