4-[1-(3-phenylpropyl)-5-(1,2,5-thiadiazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 355092
• 分子式: C23H26N6O3S
• 平均质量: 466.55594
• 单一同位素质量: 466.17870972
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)C(=O)c1nsnc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1nsnc1)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C23H26N6O3S/c30-22(19-15-24-33-26-19)28-10-8-20-18(16-28)21(23(31)27-11-13-32-14-12-27)25-29(20)9-4-7-17-5-2-1-3-6-17/h1-3,5-6,15H,4,7-14,16H2
• InChIKey: UOYQUCWQRMRPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-phenylpropyl)-5-(1,2,5-thiadiazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(3-phenylpropyl)-5-(1,2,5-thiadiazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-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): 1.8461062
• LogD (pH = 7.4): 1.8461068
• Log P: 1.8461069
• 摩尔折射率: 137.6904 cm^3
• 极化性: 46.537403 Å^3
• 极化表面积: 93.45 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: 1.95
• LOG S: -4.24
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6