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

• ChemBase编号: 694244
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nns1)C)C2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1snnc1C)CCCc1ccccc1
• InChI: InChI=1S/C22H25N5O3S/c1-3-30-22(29)19-17-14-26(21(28)20-15(2)23-25-31-20)13-11-18(17)27(24-19)12-7-10-16-8-5-4-6-9-16/h4-6,8-9H,3,7,10-14H2,1-2H3
• InChIKey: IYZZSGFWXLDYGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0111446
• LogD (pH = 7.4): 3.011145
• Log P: 3.011145
• 摩尔折射率: 130.7874 cm^3
• 极化性: 44.36514 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.01
• LOG S: -5.85
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6