3-{3-[3-(piperidine-1-carbonyl)-5-(1,2,5-thiadiazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine

• ChemBase编号: 857650
• 分子式: C23H27N7O2S
• 平均质量: 465.57118
• 单一同位素质量: 465.19469414
• SMILES: c1(c2c(n(n1)CCCc1cnccc1)CCN(C2)C(=O)c1nsnc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1nsnc1)CCCc1cccnc1)N1CCCCC1
• InChI: InChI=1S/C23H27N7O2S/c31-22(19-15-25-33-27-19)29-13-8-20-18(16-29)21(23(32)28-10-2-1-3-11-28)26-30(20)12-5-7-17-6-4-9-24-14-17/h4,6,9,14-15H,1-3,5,7-8,10-13,16H2
• InChIKey: KFQLQFGNMXWWJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(piperidine-1-carbonyl)-5-(1,2,5-thiadiazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine
• IUPAC传统名: 3-{3-[3-(piperidine-1-carbonyl)-5-(1,2,5-thiadiazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine
• 别名: 3-(1-piperidinylcarbonyl)-1-[3-(3-pyridinyl)propyl]-5-(1,2,5-thiadiazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4168272
• LogD (pH = 7.4): 1.6918019
• Log P: 1.697301
• 摩尔折射率: 138.601 cm^3
• 极化性: 46.777 Å^3
• 极化表面积: 97.11 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: 7
• 质子供体: 0
• Log P: 1.48
• LOG S: -4.87
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6