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

• ChemBase编号: 360933
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cc([nH]1)C)C)C2)Cc1cc(OC)ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]c(cc1C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H28N4O4/c1-5-32-24(30)22-19-14-27(23(29)21-15(2)11-16(3)25-21)10-9-20(19)28(26-22)13-17-7-6-8-18(12-17)31-4/h6-8,11-12,25H,5,9-10,13-14H2,1-4H3
• InChIKey: KPZHWROKJYAPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.069815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9805644
• LogD (pH = 7.4): 2.9805646
• Log P: 2.9805646
• 摩尔折射率: 134.0482 cm^3
• 极化性: 45.764874 Å^3
• 极化表面积: 89.45 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: 3.56
• LOG S: -6.96
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4