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

• ChemBase编号: 560319
• 分子式: C13H13N7
• 平均质量: 267.28922
• 单一同位素质量: 267.12324345
• SMILES: c1(nc(n[nH]1)C1CC1)C(n1nnnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(n1cnnn1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H13N7/c1-2-4-9(5-3-1)11(20-8-14-18-19-20)13-15-12(16-17-13)10-6-7-10/h1-5,8,10-11H,6-7H2,(H,15,16,17)
• InChIKey: QKBPYFCOEPRTHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.198587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9703339
• LogD (pH = 7.4): 1.9090884
• Log P: 1.9712371
• 摩尔折射率: 86.7172 cm^3
• 极化性: 27.005533 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: 0.98
• LOG S: -1.99
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4