2-{3-[4-(2-methylpropoxy)phenyl]-1H-pyrazole-5-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 836203
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(C(=O)N2Cc3c(C(C2)O)cccc3)cc(n[nH]1)c1ccc(OCC(C)C)cc1
• Canonical SMILES: CC(COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CC(O)c2c(C1)cccc2)C
• InChI: InChI=1S/C23H25N3O3/c1-15(2)14-29-18-9-7-16(8-10-18)20-11-21(25-24-20)23(28)26-12-17-5-3-4-6-19(17)22(27)13-26/h3-11,15,22,27H,12-14H2,1-2H3,(H,24,25)
• InChIKey: QDXXDFUKOYHGHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.422275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4604244
• LogD (pH = 7.4): 3.4564908
• Log P: 3.4604964
• 摩尔折射率: 112.596 cm^3
• 极化性: 43.967426 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -4.86
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5