1-[1-(2-phenylethyl)-5-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol

• ChemBase编号: 782835
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)CCCc1ccccc1)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CCCc1ccccc1)CC2)CCc1ccccc1
• InChI: InChI=1S/C29H36N4O2/c34-25-14-19-32(20-15-25)29(35)28-26-22-31(17-7-12-23-8-3-1-4-9-23)18-16-27(26)33(30-28)21-13-24-10-5-2-6-11-24/h1-6,8-11,25,34H,7,12-22H2
• InChIKey: AZZUBLGSGVXWCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)-5-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[1-(2-phenylethyl)-5-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[1-(2-phenylethyl)-5-(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: 15.177553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1257632
• LogD (pH = 7.4): 2.883883
• Log P: 3.5464303
• 摩尔折射率: 152.3619 cm^3
• 极化性: 53.4832 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -6.27
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 8