ethyl 1-(3-methylbutyl)-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: 431239
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1ncnc1)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCn1cncn1)CCC(C)C
• InChI: InChI=1S/C19H28N6O3/c1-4-28-19(27)18-15-11-23(17(26)7-9-24-13-20-12-21-24)8-6-16(15)25(22-18)10-5-14(2)3/h12-14H,4-11H2,1-3H3
• InChIKey: SFQMIWPYZMHQSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-methylbutyl)-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-(3-methylbutyl)-5-[3-(1,2,4-triazol-1-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-methylbutyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1103233
• LogD (pH = 7.4): 1.1105634
• Log P: 1.1105665
• 摩尔折射率: 128.1727 cm^3
• 极化性: 39.64967 Å^3
• 极化表面积: 95.14 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: 8
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.87
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 6