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

• ChemBase编号: 346481
• 分子式: C20H22N4O3S2
• 平均质量: 430.54368
• 单一同位素质量: 430.11333258
• SMILES: c12c(nn(c1CCN(C(=O)c1cscc1)C2)CCc1c(ncs1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cscc1)CCc1scnc1C
• InChI: InChI=1S/C20H22N4O3S2/c1-3-27-20(26)18-15-10-23(19(25)14-6-9-28-11-14)7-4-16(15)24(22-18)8-5-17-13(2)21-12-29-17/h6,9,11-12H,3-5,7-8,10H2,1-2H3
• InChIKey: ORBORKUDNQDLBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4157374
• LogD (pH = 7.4): 2.4170566
• Log P: 2.4170735
• 摩尔折射率: 124.313 cm^3
• 极化性: 42.058475 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -5.5
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5