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

• ChemBase编号: 508560
• 分子式: C27H30F2N4O3
• 平均质量: 496.5489064
• 单一同位素质量: 496.22859728
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)Cc1c(F)cccc1F)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1c(F)cccc1F)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C27H30F2N4O3/c1-36-20-7-2-5-18(13-20)14-33-25-10-12-31(16-21-23(28)8-3-9-24(21)29)17-22(25)26(30-33)27(35)32-11-4-6-19(34)15-32/h2-3,5,7-9,13,19,34H,4,6,10-12,14-17H2,1H3
• InChIKey: IZQBFHBVQKJYBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2,6-difluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: 1-{5-[(2,6-difluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 1-{[5-(2,6-difluorobenzyl)-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.8668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7004666
• LogD (pH = 7.4): 3.1011937
• Log P: 3.109675
• 摩尔折射率: 144.9261 cm^3
• 极化性: 50.000412 Å^3
• 极化表面积: 70.83 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: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.59
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5