5-{[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 752447
• 分子式: C13H12ClN7
• 平均质量: 301.73428
• 单一同位素质量: 301.0842711
• SMILES: c1(nc(nn1c1ccc(cc1)Cl)C1CC1)Cc1nnn[nH]1
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1Cc1nnn[nH]1)C1CC1
• InChI: InChI=1S/C13H12ClN7/c14-9-3-5-10(6-4-9)21-12(7-11-16-19-20-17-11)15-13(18-21)8-1-2-8/h3-6,8H,1-2,7H2,(H,16,17,19,20)
• InChIKey: WBPWINHNCGOTBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5695367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9471655
• LogD (pH = 7.4): 1.3032048
• Log P: 2.832594
• 摩尔折射率: 81.3226 cm^3
• 极化性: 29.565508 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.88
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4