3-(4-chloro-1H-pyrazol-1-yl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 413988
• 分子式: C15H16ClN3O2
• 平均质量: 305.75944
• 单一同位素质量: 305.09310445
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)Cc2c(C(C1)O)cccc2
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C15H16ClN3O2/c16-12-7-17-19(9-12)6-5-15(21)18-8-11-3-1-2-4-13(11)14(20)10-18/h1-4,7,9,14,20H,5-6,8,10H2
• InChIKey: XBWSTSYMILSAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• 别名: 2-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2059069
• LogD (pH = 7.4): 1.2059213
• Log P: 1.2059215
• 摩尔折射率: 91.2955 cm^3
• 极化性: 30.802162 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.31
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3