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

• ChemBase编号: 359710
• 分子式: C14H14N6
• 平均质量: 266.30116
• 单一同位素质量: 266.12799448
• SMILES: n1c(n[nH]c1Cc1nc(n[nH]1)c1ccccc1)C1CC1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c(n1)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H14N6/c1-2-4-9(5-3-1)13-15-11(17-19-13)8-12-16-14(20-18-12)10-6-7-10/h1-5,10H,6-8H2,(H,15,17,19)(H,16,18,20)
• InChIKey: MIPXKKMUCVZYLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3260765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2971308
• LogD (pH = 7.4): 3.2503192
• Log P: 3.297931
• 摩尔折射率: 87.8555 cm^3
• 极化性: 28.523197 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.11
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4