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

• ChemBase编号: 652668
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C1CCC1)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)C1CCC1)CCc1ccccc1
• InChI: InChI=1S/C24H32N4O2/c29-20-10-13-26(14-11-20)24(30)23-21-17-27(19-7-4-8-19)15-12-22(21)28(25-23)16-9-18-5-2-1-3-6-18/h1-3,5-6,19-20,29H,4,7-17H2
• InChIKey: NSEHRDMXBZLASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-cyclobutyl-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[5-cyclobutyl-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[5-cyclobutyl-1-(2-phenylethyl)-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): -0.00677802
• LogD (pH = 7.4): 1.6364733
• Log P: 1.9988607
• 摩尔折射率: 130.2055 cm^3
• 极化性: 45.07346 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -4.99
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5