ethyl 1-[3-(pyridin-3-yl)propyl]-5-(1,3-thiazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 595948
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: c12c(nn(c1CCN(C(=O)c1scnc1)C2)CCCc1cnccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cncs1)CCCc1cccnc1
• InChI: InChI=1S/C21H23N5O3S/c1-2-29-21(28)19-16-13-25(20(27)18-12-23-14-30-18)10-7-17(16)26(24-19)9-4-6-15-5-3-8-22-11-15/h3,5,8,11-12,14H,2,4,6-7,9-10,13H2,1H3
• InChIKey: NZNVQUVAEPLMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(pyridin-3-yl)propyl]-5-(1,3-thiazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(pyridin-3-yl)propyl]-5-(1,3-thiazole-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[3-(3-pyridinyl)propyl]-5-(1,3-thiazol-5-ylcarbonyl)-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): 1.45168
• LogD (pH = 7.4): 1.7266585
• Log P: 1.7321576
• 摩尔折射率: 124.9494 cm^3
• 极化性: 42.56279 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: 1.79
• LOG S: -4.83
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6