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

• ChemBase编号: 572897
• 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)CC1CC1)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)CC1CC1)CCc1ccccc1
• InChI: InChI=1S/C24H32N4O2/c29-20-9-13-27(14-10-20)24(30)23-21-17-26(16-19-6-7-19)12-11-22(21)28(25-23)15-8-18-4-2-1-3-5-18/h1-5,19-20,29H,6-17H2
• InChIKey: IAAHAANVBIUXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(cyclopropylmethyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[5-(cyclopropylmethyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[5-(cyclopropylmethyl)-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): -0.35753524
• LogD (pH = 7.4): 1.3606372
• Log P: 1.8693048
• 摩尔折射率: 130.3353 cm^3
• 极化性: 45.073463 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.81
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6