2-{4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-3-methyl-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 789169
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(nn(c1)CCO)C)CN1Cc2c(cc(cc2)OC)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCc2c(C1)ccc(c2)OC)C
• InChI: InChI=1S/C17H23N3O2/c1-13-16(12-20(18-13)7-8-21)11-19-6-5-14-9-17(22-2)4-3-15(14)10-19/h3-4,9,12,21H,5-8,10-11H2,1-2H3
• InChIKey: MDYJKMXZTRVIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-3-methyl-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylpyrazol-1-yl}ethanol
• 别名: 2-{4-[(6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-3-methyl-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• LogD (pH = 5.5): -0.8179361
• LogD (pH = 7.4): 0.8954834
• Log P: 1.3904612
• 摩尔折射率: 98.7733 cm^3
• 极化性: 33.30828 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.2
• LOG S: -1.42
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1