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

• ChemBase编号: 587448
• 分子式: C27H29F2N5O2
• 平均质量: 493.5482664
• 单一同位素质量: 493.22893163
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1cc(c(cc1)F)F)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)Cc1ccc(c(c1)F)F)CCCc1ccccc1
• InChI: InChI=1S/C27H29F2N5O2/c28-22-9-8-20(15-23(22)29)16-32-13-10-24-21(17-32)26(27(36)33-14-11-30-25(35)18-33)31-34(24)12-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-9,15H,4,7,10-14,16-18H2,(H,30,35)
• InChIKey: LRYBVFVKAYCUAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.5
• 极化表面积: 70.47 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.7327175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3076737
• LogD (pH = 7.4): 2.9302335
• Log P: 2.9483054
• 摩尔折射率: 145.1499 cm^3
• 极化性: 49.82857 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7