3-cyclopropyl-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 551203
• 分子式: C13H12N6
• 平均质量: 252.27458
• 单一同位素质量: 252.11234441
• SMILES: n1c(n[nH]c1c1cc(n2cnnc2)ccc1)C1CC1
• Canonical SMILES: c1cc(cc(c1)n1cnnc1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H12N6/c1-2-10(6-11(3-1)19-7-14-15-8-19)13-16-12(17-18-13)9-4-5-9/h1-3,6-9H,4-5H2,(H,16,17,18)
• InChIKey: SAYUPOZAPLGIPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.262443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5050031
• LogD (pH = 7.4): 1.4517484
• Log P: 1.5059392
• 摩尔折射率: 94.2093 cm^3
• 极化性: 27.439318 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.72
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3