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

• ChemBase编号: 405202
• 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(ccc(c1)F)F)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1cc(F)ccc1F)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C27H30F2N4O3/c1-36-22-6-2-4-18(12-22)14-33-25-9-11-31(15-19-13-20(28)7-8-24(19)29)17-23(25)26(30-33)27(35)32-10-3-5-21(34)16-32/h2,4,6-8,12-13,21,34H,3,5,9-11,14-17H2,1H3
• InChIKey: BNOVEOXVPUPCRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2,5-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-[(2,5-difluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 1-{[5-(2,5-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): 2.603185
• LogD (pH = 7.4): 3.0977495
• Log P: 3.109675
• 摩尔折射率: 144.9261 cm^3
• 极化性: 50.000942 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: -4.76
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5