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

• ChemBase编号: 380552
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: n1c(n(nc1C1CC1)CCc1ccccc1)Cn1nncn1
• Canonical SMILES: c1ccc(cc1)CCn1nc(nc1Cn1nncn1)C1CC1
• InChI: InChI=1S/C15H17N7/c1-2-4-12(5-3-1)8-9-21-14(10-22-17-11-16-20-22)18-15(19-21)13-6-7-13/h1-5,11,13H,6-10H2
• InChIKey: PWMQSAIJYHDBMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5690844
• LogD (pH = 7.4): 2.5691335
• Log P: 2.569134
• 摩尔折射率: 106.6334 cm^3
• 极化性: 30.51913 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.89
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6