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

• ChemBase编号: 859799
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(C(=O)OC)cc1)C)C(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H26N4O3/c1-27-21-12-13-28(15-18-8-10-19(11-9-18)24(30)31-2)16-20(21)22(26-27)23(29)25-14-17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3,(H,25,29)
• InChIKey: LZCWBDDENIWATE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6134906
• LogD (pH = 7.4): 2.8768883
• Log P: 2.9862807
• 摩尔折射率: 131.6552 cm^3
• 极化性: 45.264565 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: 3.14
• LOG S: -5.47
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6