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

• ChemBase编号: 682351
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)C)C2)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)C(=O)c1csc(n1)C)C(=O)OCC
• InChI: InChI=1S/C17H20N4O3S/c1-4-7-21-14-6-8-20(16(22)13-10-25-11(3)18-13)9-12(14)15(19-21)17(23)24-5-2/h4,10H,1,5-9H2,2-3H3
• InChIKey: BIXBCNSWRGOOHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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): 1.5998493
• LogD (pH = 7.4): 1.5998524
• Log P: 1.5998524
• 摩尔折射率: 106.585 cm^3
• 极化性: 35.550426 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: 2.09
• LOG S: -4.16
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4