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

• ChemBase编号: 691632
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)cc(cc3)C)C2)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cn2c(n1)ccc(c2)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C27H29N5O4/c1-4-36-27(34)25-21-16-30(26(33)22-17-31-15-18(2)5-10-24(31)28-22)13-12-23(21)32(29-25)14-11-19-6-8-20(35-3)9-7-19/h5-10,15,17H,4,11-14,16H2,1-3H3
• InChIKey: UUWIDBKASMHVQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.23304
• LogD (pH = 7.4): 3.24182
• Log P: 3.241933
• 摩尔折射率: 148.5236 cm^3
• 极化性: 51.019875 Å^3
• 极化表面积: 90.96 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: 8
• 质子供体: 0
• Log P: 3.78
• LOG S: -7.06
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5