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

• ChemBase编号: 714335
• 分子式: C18H15N7
• 平均质量: 329.3586
• 单一同位素质量: 329.13889352
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: c1ccc(cc1)n1nc(nc1c1ccccc1c1[nH]nnn1)C1CC1
• InChI: InChI=1S/C18H15N7/c1-2-6-13(7-3-1)25-18(19-16(22-25)12-10-11-12)15-9-5-4-8-14(15)17-20-23-24-21-17/h1-9,12H,10-11H2,(H,20,21,23,24)
• InChIKey: UCDYKHHIZYIXDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.164633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8140304
• LogD (pH = 7.4): 2.4202344
• Log P: 3.9625823
• 摩尔折射率: 118.0812 cm^3
• 极化性: 36.859577 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: 2.76
• LOG S: -3.96
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4