2-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 419484
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1CC(O)c2c(C1)cccc2)C
• InChI: InChI=1S/C21H20FN3O2/c1-13-20(14(2)25(23-13)17-9-7-16(22)8-10-17)21(27)24-11-15-5-3-4-6-18(15)19(26)12-24/h3-10,19,26H,11-12H2,1-2H3
• InChIKey: RCGVIHJYJOQPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6758614
• LogD (pH = 7.4): 2.676053
• Log P: 2.6760557
• 摩尔折射率: 102.3788 cm^3
• 极化性: 38.424774 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.96
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2