ethyl 5-(4-methyl-1H-imidazole-2-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 447176
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(c[nH]1)C)C2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]cc(n1)C)CCCc1ccccc1
• InChI: InChI=1S/C23H27N5O3/c1-3-31-23(30)20-18-15-27(22(29)21-24-14-16(2)25-21)13-11-19(18)28(26-20)12-7-10-17-8-5-4-6-9-17/h4-6,8-9,14H,3,7,10-13,15H2,1-2H3,(H,24,25)
• InChIKey: QCDKABRQGCDPAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.23452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5472527
• LogD (pH = 7.4): 2.548959
• Log P: 2.549043
• 摩尔折射率: 129.1373 cm^3
• 极化性: 44.20643 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -6.81
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6