methyl 3-[3-(benzylcarbamoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

• ChemBase编号: 719735
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12c(nn(c1CCN(C2)CCC(=O)OC)C)C(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)CCN1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-22-16-8-10-23(11-9-17(24)26-2)13-15(16)18(21-22)19(25)20-12-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,20,25)
• InChIKey: PNIVBRGWDQSUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(benzylcarbamoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• IUPAC传统名: methyl 3-[3-(benzylcarbamoyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• 别名: methyl 3-{3-[(benzylamino)carbonyl]-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}propanoate

理论计算性质

JChem

• Acid pKa: 14.091746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45065948
• LogD (pH = 7.4): 0.9548097
• Log P: 1.1192207
• 摩尔折射率: 110.5704 cm^3
• 极化性: 37.56117 Å^3
• 极化表面积: 76.46 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: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.07
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6