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

• ChemBase编号: 474939
• 分子式: C24H26N6O3S
• 平均质量: 478.56664
• 单一同位素质量: 478.17870972
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)c1scnc1)C2)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)C(=O)c1cncs1)CCCc1ccccc1
• InChI: InChI=1S/C24H26N6O3S/c31-21-15-29(12-9-26-21)24(33)22-18-14-28(23(32)20-13-25-16-34-20)11-8-19(18)30(27-22)10-4-7-17-5-2-1-3-6-17/h1-3,5-6,13,16H,4,7-12,14-15H2,(H,26,31)
• InChIKey: JLINRVMPSBYERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-phenylpropyl)-5-(1,3-thiazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[1-(3-phenylpropyl)-5-(1,3-thiazole-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• 别名: 4-{[1-(3-phenylpropyl)-5-(1,3-thiazol-5-ylcarbonyl)-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: 13.431968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81072426
• LogD (pH = 7.4): 0.8107289
• Log P: 0.8107293
• 摩尔折射率: 140.0387 cm^3
• 极化性: 47.884647 Å^3
• 极化表面积: 100.43 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: 1.33
• LOG S: -3.89
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 6