2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 455866
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1Cc2c(C(C1)O)cccc2
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C17H22ClN3O/c1-2-3-8-16-19-14(17(18)20-16)10-21-9-12-6-4-5-7-13(12)15(22)11-21/h4-7,15,22H,2-3,8-11H2,1H3,(H,19,20)
• InChIKey: NYPJAFPXPOKEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -2.66
• 极化表面积: 52.15 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.317917
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2305074
• LogD (pH = 7.4): 2.741467
• Log P: 2.7548032
• 摩尔折射率: 89.2385 cm^3
• 极化性: 34.694393 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5