1-{5-[(4-ethylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase编号: 493537
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)Cc1ccc(cc1)CC)C(=O)N1CC(O)CCC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2c(C1)c(nn2Cc1cccc(c1)OC)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C29H36N4O3/c1-3-21-9-11-22(12-10-21)17-31-15-13-27-26(20-31)28(29(35)32-14-5-7-24(34)19-32)30-33(27)18-23-6-4-8-25(16-23)36-2/h4,6,8-12,16,24,34H,3,5,7,13-15,17-20H2,1-2H3
• InChIKey: PVMWCUFVGUNIEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-ethylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: 1-{5-[(4-ethylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 1-{[5-(4-ethylbenzyl)-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.8668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1052322
• LogD (pH = 7.4): 3.5796435
• Log P: 3.7822611
• 摩尔折射率: 154.1355 cm^3
• 极化性: 54.225567 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.03
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5