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

• ChemBase编号: 364063
• 分子式: C12H17N5O2S
• 平均质量: 295.36068
• 单一同位素质量: 295.11029581
• SMILES: n1(nc(c(c1C)C)C)Cc1n(c(nn1)SCC(=O)O)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C12H17N5O2S/c1-7-8(2)15-17(9(7)3)5-10-13-14-12(16(10)4)20-6-11(18)19/h5-6H2,1-4H3,(H,18,19)
• InChIKey: QUYBPDNWOUVRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-methyl-5-[(trimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• IUPAC传统名: ({4-methyl-5-[(trimethylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• 别名: ({4-methyl-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: 2.944932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6006244
• LogD (pH = 7.4): -2.776203
• Log P: -3.6445694E-4
• 摩尔折射率: 90.2155 cm^3
• 极化性: 28.834166 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -1.73
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5