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

• ChemBase编号: 606102
• 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)Cc1cc(cc(c1)C)C)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1cc(C)cc(c1)C)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C29H36N4O3/c1-20-12-21(2)14-23(13-20)16-31-11-9-27-26(19-31)28(29(35)32-10-5-7-24(34)18-32)30-33(27)17-22-6-4-8-25(15-22)36-3/h4,6,8,12-15,24,34H,5,7,9-11,16-19H2,1-3H3
• InChIKey: XQTKBHJDRFJBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3,5-dimethylphenyl)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-[(3,5-dimethylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 1-{[5-(3,5-dimethylbenzyl)-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): 1.9492733
• LogD (pH = 7.4): 3.5464966
• Log P: 3.8511138
• 摩尔折射率: 154.5757 cm^3
• 极化性: 54.149017 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.25
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5