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

• ChemBase编号: 597111
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1ccc(cc1)O)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)CCCc1ccccc1
• InChI: InChI=1S/C28H34N4O3/c33-23-10-8-22(9-11-23)19-30-16-14-26-25(20-30)27(28(35)31-17-12-24(34)13-18-31)29-32(26)15-4-7-21-5-2-1-3-6-21/h1-3,5-6,8-11,24,33-34H,4,7,12-20H2
• InChIKey: AVEOJRJGDDPYDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.490451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5600418
• LogD (pH = 7.4): 2.8361433
• Log P: 2.9542038
• 摩尔折射率: 149.5878 cm^3
• 极化性: 52.315487 Å^3
• 极化表面积: 81.83 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: 2
• Log P: 1.81
• LOG S: -5.74
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 7