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

• ChemBase编号: 387879
• 分子式: C20H21N5O4S
• 平均质量: 427.47684
• 单一同位素质量: 427.13142518
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nsnc1)Cc1cc(OC)ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nsnc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H21N5O4S/c1-3-29-20(27)18-15-12-24(19(26)16-10-21-30-23-16)8-7-17(15)25(22-18)11-13-5-4-6-14(9-13)28-2/h4-6,9-10H,3,7-8,11-12H2,1-2H3
• InChIKey: RYOQORCPFIZOKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-methoxyphenyl)methyl]-5-(1,2,5-thiadiazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(3-methoxyphenyl)methyl]-5-(1,2,5-thiadiazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-methoxybenzyl)-5-(1,2,5-thiadiazol-3-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0359986
• LogD (pH = 7.4): 2.0359986
• Log P: 2.0359986
• 摩尔折射率: 123.6252 cm^3
• 极化性: 41.580948 Å^3
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.21
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 4