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

• ChemBase编号: 826976
• 分子式: C27H30F2N4O2
• 平均质量: 480.5495064
• 单一同位素质量: 480.23368266
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1c(F)cccc1F)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)CCc1ccccc1
• InChI: InChI=1S/C27H30F2N4O2/c28-23-7-4-8-24(29)21(23)17-31-13-12-25-22(18-31)26(27(35)32-14-10-20(34)11-15-32)30-33(25)16-9-19-5-2-1-3-6-19/h1-8,20,34H,9-18H2
• InChIKey: MXIMQXDTWHWIJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2,6-difluorophenyl)methyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol
• IUPAC传统名: 1-{5-[(2,6-difluorophenyl)methyl]-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol
• 别名: 1-{[5-(2,6-difluorobenzyl)-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): 2.6906912
• LogD (pH = 7.4): 3.0901642
• Log P: 3.0986044
• 摩尔折射率: 143.4387 cm^3
• 极化性: 49.218925 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: 2.38
• LOG S: -5.75
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6