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

• ChemBase编号: 693288
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: c12c(nn(c1CCN(C2)Cc1c(=O)[nH]c2c(c1)cccc2)CCc1c(ncs1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cc2ccccc2[nH]c1=O)CCc1scnc1C
• InChI: InChI=1S/C25H27N5O3S/c1-3-33-25(32)23-19-14-29(13-18-12-17-6-4-5-7-20(17)27-24(18)31)10-8-21(19)30(28-23)11-9-22-16(2)26-15-34-22/h4-7,12,15H,3,8-11,13-14H2,1-2H3,(H,27,31)
• InChIKey: VGNNMSXWWPCCMR-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-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-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-[(2-oxo-1H-quinolin-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 13.555624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9080571
• LogD (pH = 7.4): 2.7516775
• Log P: 2.7860615
• 摩尔折射率: 145.4152 cm^3
• 极化性: 49.587425 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 2.6
• LOG S: -5.71
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6