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

• ChemBase编号: 552878
• 分子式: C22H25N5O4S
• 平均质量: 455.53
• 单一同位素质量: 455.16272531
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nns1)C)C2)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1snnc1C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C22H25N5O4S/c1-4-31-22(29)19-17-13-26(21(28)20-14(2)23-25-32-20)11-10-18(17)27(24-19)12-9-15-5-7-16(30-3)8-6-15/h5-8H,4,9-13H2,1-3H3
• InChIKey: YUGFTUOPHAYXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-[(4-methyl-1,2,3-thiadiazol-5-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4089048
• LogD (pH = 7.4): 2.408905
• Log P: 2.408905
• 摩尔折射率: 132.6496 cm^3
• 极化性: 45.077415 Å^3
• 极化表面积: 99.44 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: 8
• 质子供体: 0
• Log P: 2.55
• LOG S: -5.16
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 5