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

• ChemBase编号: 743076
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(nn[nH]n1)c1ccc(CN2Cc3c(C(C2)O)cccc3)cc1
• Canonical SMILES: OC1CN(Cc2ccc(cc2)c2n[nH]nn2)Cc2c1cccc2
• InChI: InChI=1S/C17H17N5O/c23-16-11-22(10-14-3-1-2-4-15(14)16)9-12-5-7-13(8-6-12)17-18-20-21-19-17/h1-8,16,23H,9-11H2,(H,18,19,20,21)
• InChIKey: OLFOPTZWJURCCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7216153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37135097
• LogD (pH = 7.4): 2.0167985
• Log P: 2.026818
• 摩尔折射率: 101.0926 cm^3
• 极化性: 34.022957 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.02
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3