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

• ChemBase编号: 315610
• 分子式: C21H22N6O3S
• 平均质量: 438.50278
• 单一同位素质量: 438.14740959
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)c1nsnc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1nsnc1)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C21H22N6O3S/c28-20(17-12-22-31-24-17)26-7-6-18-16(14-26)19(21(29)25-8-10-30-11-9-25)23-27(18)13-15-4-2-1-3-5-15/h1-5,12H,6-11,13-14H2
• InChIKey: UZTWVMXESHAQHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-benzyl-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-benzyl-5-(1,2,5-thiadiazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 1-benzyl-3-(4-morpholinylcarbonyl)-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): 1.1128764
• LogD (pH = 7.4): 1.112877
• Log P: 1.112877
• 摩尔折射率: 128.3344 cm^3
• 极化性: 42.949753 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.96
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4