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

• ChemBase编号: 408467
• 分子式: C13H12N6
• 平均质量: 252.27458
• 单一同位素质量: 252.11234441
• SMILES: c1(c2nc(n[nH]2)C2CC2)n(nnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nncc1c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H12N6/c1-2-4-10(5-3-1)19-11(8-14-18-19)13-15-12(16-17-13)9-6-7-9/h1-5,8-9H,6-7H2,(H,15,16,17)
• InChIKey: ZVZOPRGOSWMEIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.353197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2820792
• LogD (pH = 7.4): 2.2381763
• Log P: 2.2826805
• 摩尔折射率: 82.6409 cm^3
• 极化性: 27.444729 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: 1.27
• LOG S: -2.12
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3