ethyl 1-(prop-2-en-1-yl)-5-(1,3-thiazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 575701
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c12c(nn(c1CCN(C(=O)c1scnc1)C2)CC=C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1scnc1)CC=C
• InChI: InChI=1S/C16H18N4O3S/c1-3-6-20-12-5-7-19(15(21)13-8-17-10-24-13)9-11(12)14(18-20)16(22)23-4-2/h3,8,10H,1,4-7,9H2,2H3
• InChIKey: NKGVQFUDNKPSOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(prop-2-en-1-yl)-5-(1,3-thiazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(prop-2-en-1-yl)-5-(1,3-thiazole-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2233722
• LogD (pH = 7.4): 1.2233768
• Log P: 1.2233769
• 摩尔折射率: 102.3004 cm^3
• 极化性: 33.80472 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.96
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4