2-{3-cyclopropyl-5-[2-(1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 583922
• 分子式: C15H14N6O2
• 平均质量: 310.31066
• 单一同位素质量: 310.11782372
• SMILES: n1c(n(nc1C1CC1)CC(=O)O)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccccc1c1n[nH]cn1)C1CC1
• InChI: InChI=1S/C15H14N6O2/c22-12(23)7-21-15(18-13(20-21)9-5-6-9)11-4-2-1-3-10(11)14-16-8-17-19-14/h1-4,8-9H,5-7H2,(H,22,23)(H,16,17,19)
• InChIKey: CGAXYNMWMXZTOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7840416
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7495802
• LogD (pH = 7.4): -0.8416393
• Log P: 2.4731855
• 摩尔折射率: 115.6179 cm^3
• 极化性: 31.66194 Å^3
• 极化表面积: 109.58 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: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.4
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5