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

• ChemBase编号: 494511
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1nc(c[nH]1)C)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1[nH]cc(n1)C)CC(C)C
• InChI: InChI=1S/C18H27N5O2/c1-5-25-18(24)17-14-10-22(11-16-19-8-13(4)20-16)7-6-15(14)23(21-17)9-12(2)3/h8,12H,5-7,9-11H2,1-4H3,(H,19,20)
• InChIKey: XOEGVJCXSRCIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-isobutyl-5-[(4-methyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.010311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0217894
• LogD (pH = 7.4): 1.6540159
• Log P: 1.6746689
• 摩尔折射率: 108.4336 cm^3
• 极化性: 36.964382 Å^3
• 极化表面积: 76.04 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: 2.36
• LOG S: -3.83
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4