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

• ChemBase编号: 551525
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: n1(c(nnc1SCC(=O)O)Cc1c([nH]nc1C)C)C1CC1
• Canonical SMILES: OC(=O)CSc1nnc(n1C1CC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H17N5O2S/c1-7-10(8(2)15-14-7)5-11-16-17-13(21-6-12(19)20)18(11)9-3-4-9/h9H,3-6H2,1-2H3,(H,14,15)(H,19,20)
• InChIKey: ONTRCQWQQAPGDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0599418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5407531
• LogD (pH = 7.4): -2.7730818
• Log P: -0.09575109
• 摩尔折射率: 82.3925 cm^3
• 极化性: 30.023941 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: 1.09
• LOG S: -1.98
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6