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

• ChemBase编号: 337180
• 分子式: C22H25N5O3S2
• 平均质量: 471.5956
• 单一同位素质量: 471.13988169
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1ncccc1)CCc1c(ncs1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CSc1ccccn1)CCc1scnc1C
• InChI: InChI=1S/C22H25N5O3S2/c1-3-30-22(29)21-16-12-26(20(28)13-31-19-6-4-5-9-23-19)10-7-17(16)27(25-21)11-8-18-15(2)24-14-32-18/h4-6,9,14H,3,7-8,10-13H2,1-2H3
• InChIKey: YGWVBFHLWFCFFN-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-(pyridin-2-ylsulfanyl)acetyl]-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-(pyridin-2-ylsulfanyl)acetyl]-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-pyridinylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 18.738623
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.146517
• LogD (pH = 7.4): 2.1506474
• Log P: 2.1507003
• 摩尔折射率: 137.0987 cm^3
• 极化性: 47.56714 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.24
• LOG S: -5.58
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 7