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

• ChemBase编号: 560838
• 分子式: C11H15N5O2S
• 平均质量: 281.3341
• 单一同位素质量: 281.09464575
• SMILES: n1(c(nnc1SCC(=O)O)Cc1c([nH]nc1C)C)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C11H15N5O2S/c1-6-8(7(2)13-12-6)4-9-14-15-11(16(9)3)19-5-10(17)18/h4-5H2,1-3H3,(H,12,13)(H,17,18)
• InChIKey: JFGDYPHDIHMKSJ-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-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• IUPAC传统名: ({5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• 别名: ({5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetic acid

理论计算性质

JChem

• Acid pKa: 3.015685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0953853
• LogD (pH = 7.4): -3.2566452
• Log P: -0.6024855
• 摩尔折射率: 75.1813 cm^3
• 极化性: 27.081966 Å^3
• 极化表面积: 96.69 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: 2
• Log P: 1.11
• LOG S: -1.8
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5