4-{1-benzyl-5-[(2,6-difluorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one

• ChemBase编号: 488109
• 分子式: C25H25F2N5O2
• 平均质量: 465.4951064
• 单一同位素质量: 465.19763151
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1c(F)cccc1F)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)Cc1ccccc1
• InChI: InChI=1S/C25H25F2N5O2/c26-20-7-4-8-21(27)18(20)14-30-11-9-22-19(15-30)24(25(34)31-12-10-28-23(33)16-31)29-32(22)13-17-5-2-1-3-6-17/h1-8H,9-16H2,(H,28,33)
• InChIKey: FIEFLJSYLXKQRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-benzyl-5-[(2,6-difluorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 4-{1-benzyl-5-[(2,6-difluorophenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• 别名: 4-{[1-benzyl-5-(2,6-difluorobenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.585564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8014076
• LogD (pH = 7.4): 2.206452
• Log P: 2.2150755
• 摩尔折射率: 135.7939 cm^3
• 极化性: 46.238895 Å^3
• 极化表面积: 70.47 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: 2.9
• LOG S: -3.09
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5