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

• ChemBase编号: 706938
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)CCC(C)C)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)CCC(C)C)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C25H36N4O3/c1-18(2)9-12-27-13-10-23-22(17-27)24(25(31)28-11-5-7-20(30)16-28)26-29(23)15-19-6-4-8-21(14-19)32-3/h4,6,8,14,18,20,30H,5,7,9-13,15-17H2,1-3H3
• InChIKey: NWCDTTWDAFFGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methoxyphenyl)methyl]-5-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: 1-{1-[(3-methoxyphenyl)methyl]-5-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 1-{[1-(3-methoxybenzyl)-5-(3-methylbutyl)-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): 0.24182485
• LogD (pH = 7.4): 2.0061765
• Log P: 2.710716
• 摩尔折射率: 138.3029 cm^3
• 极化性: 48.39775 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: 2.71
• LOG S: -4.02
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5