ethyl 5-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 632626
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)ccc(c3)C)C2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cn2c(n1)cc(cc2)C)CCCc1ccccc1
• InChI: InChI=1S/C27H29N5O3/c1-3-35-27(34)25-21-17-31(26(33)22-18-30-14-11-19(2)16-24(30)28-22)15-12-23(21)32(29-25)13-7-10-20-8-5-4-6-9-20/h4-6,8-9,11,14,16,18H,3,7,10,12-13,15,17H2,1-2H3
• InChIKey: OMMUCCXYNQAINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(7-methylimidazo[1,2-a]pyridin-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8393826
• LogD (pH = 7.4): 3.8441124
• Log P: 3.8441732
• 摩尔折射率: 146.6614 cm^3
• 极化性: 50.331142 Å^3
• 极化表面积: 81.73 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: 7
• 质子供体: 0
• Log P: 4.24
• LOG S: -7.74
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6