ethyl 1-methyl-5-({4-[methyl(phenyl)amino]phenyl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 385463
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(N(c2ccccc2)C)cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)N(c1ccccc1)C)C
• InChI: InChI=1S/C24H28N4O2/c1-4-30-24(29)23-21-17-28(15-14-22(21)27(3)25-23)16-18-10-12-20(13-11-18)26(2)19-8-6-5-7-9-19/h5-13H,4,14-17H2,1-3H3
• InChIKey: SDVKTUNRLQNPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-5-({4-[methyl(phenyl)amino]phenyl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-methyl-5-({4-[methyl(phenyl)amino]phenyl}methyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-methyl-5-{4-[methyl(phenyl)amino]benzyl}-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): 2.8810263
• LogD (pH = 7.4): 3.9447122
• Log P: 4.007901
• 摩尔折射率: 131.199 cm^3
• 极化性: 45.42017 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.74
• LOG S: -5.81
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5