3-phenyl-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 442966
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(nn[nH]n1)c1ccc(CN2CC(CC2)(c2ccccc2)O)cc1
• Canonical SMILES: OC1(CCN(C1)Cc1ccc(cc1)c1n[nH]nn1)c1ccccc1
• InChI: InChI=1S/C18H19N5O/c24-18(16-4-2-1-3-5-16)10-11-23(13-18)12-14-6-8-15(9-7-14)17-19-21-22-20-17/h1-9,24H,10-13H2,(H,19,20,21,22)
• InChIKey: ZYPBDFSNHNQKAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-phenyl-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-ol
• 别名: 3-phenyl-1-[4-(2H-tetrazol-5-yl)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 8.16906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.64034945
• LogD (pH = 7.4): 0.9164573
• Log P: 1.3296705
• 摩尔折射率: 105.324 cm^3
• 极化性: 35.870743 Å^3
• 极化表面积: 77.93 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: 2
• Log P: 1.83
• LOG S: -2.1
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4