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

• ChemBase编号: 689383
• 分子式: C22H26N6O4
• 平均质量: 438.47964
• 单一同位素质量: 438.20155334
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1ncnc1)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCn1cncn1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H26N6O4/c1-3-32-22(30)21-18-13-26(20(29)9-11-27-15-23-14-24-27)10-8-19(18)28(25-21)12-16-4-6-17(31-2)7-5-16/h4-7,14-15H,3,8-13H2,1-2H3
• InChIKey: UKEAJAOBRQPMRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-(1,2,4-triazol-1-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(4-methoxybenzyl)-5-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): 1.0662072
• LogD (pH = 7.4): 1.0664471
• Log P: 1.0664502
• 摩尔折射率: 140.8263 cm^3
• 极化性: 44.39426 Å^3
• 极化表面积: 104.37 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: 9
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.7
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6