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

• ChemBase编号: 837244
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nc(nc(c1)C)C)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(C)nc(n1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H27N5O4/c1-5-33-24(31)22-19-14-28(23(30)20-12-15(2)25-16(3)26-20)11-10-21(19)29(27-22)13-17-6-8-18(32-4)9-7-17/h6-9,12H,5,10-11,13-14H2,1-4H3
• InChIKey: JLUMHOFVAGAGFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0882697
• LogD (pH = 7.4): 2.0883706
• Log P: 2.0883718
• 摩尔折射率: 134.7292 cm^3
• 极化性: 46.290462 Å^3
• 极化表面积: 99.44 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: 8
• 质子供体: 0
• Log P: 2.49
• LOG S: -5.25
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 4