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

• ChemBase编号: 549009
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: n1(c(nnc1COC(C)C)SCC(=O)O)c1ccccc1
• Canonical SMILES: CC(OCc1nnc(n1c1ccccc1)SCC(=O)O)C
• InChI: InChI=1S/C14H17N3O3S/c1-10(2)20-8-12-15-16-14(21-9-13(18)19)17(12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,18,19)
• InChIKey: KINCWYFFBNXYGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6268926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10704902
• LogD (pH = 7.4): -1.3564138
• Log P: 1.9774014
• 摩尔折射率: 92.7485 cm^3
• 极化性: 31.873543 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.14
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7