2-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 717381
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(Cc2c(C(C1)O)cccc2)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-26-20-7-6-15(8-17(20)11-24-14-21-13-22-24)9-23-10-16-4-2-3-5-18(16)19(25)12-23/h2-8,13-14,19,25H,9-12H2,1H3
• InChIKey: GIBDBIIQHHDBLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.053776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09025489
• LogD (pH = 7.4): 1.7220023
• Log P: 2.0681503
• 摩尔折射率: 112.8837 cm^3
• 极化性: 38.488556 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.21
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5