ethyl 5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 687207
• 分子式: C22H22N6O2S
• 平均质量: 434.51408
• 单一同位素质量: 434.15249497
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(nsn2)cc1)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)nsn2)Cc1ccncc1
• InChI: InChI=1S/C22H22N6O2S/c1-2-30-22(29)21-17-14-27(12-16-3-4-18-19(11-16)26-31-25-18)10-7-20(17)28(24-21)13-15-5-8-23-9-6-15/h3-6,8-9,11H,2,7,10,12-14H2,1H3
• InChIKey: SUCLSGFCAUAFSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-pyridinylmethyl)-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): 2.3791862
• LogD (pH = 7.4): 2.9821424
• Log P: 2.9947288
• 摩尔折射率: 130.7542 cm^3
• 极化性: 46.006794 Å^3
• 极化表面积: 86.03 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: 3.14
• LOG S: -4.03
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5