2-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 743616
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: OC1CN(Cc2c1cccc2)C(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H23N5O2/c1-12-19(13(2)23(3)21-12)16-9-17(24(4)22-16)20(27)25-10-14-7-5-6-8-15(14)18(26)11-25/h5-9,18,26H,10-11H2,1-4H3
• InChIKey: XWKJIBJRSJNQNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[(1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.033972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2553059
• LogD (pH = 7.4): 1.256319
• Log P: 1.2563322
• 摩尔折射率: 126.2492 cm^3
• 极化性: 39.78722 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -3.62
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 2