ethyl 1-[2-(dimethylamino)ethyl]-5-{[4-(methoxycarbonyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 393132
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(C(=O)OC)cc1)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)C(=O)OC)CCN(C)C
• InChI: InChI=1S/C22H30N4O4/c1-5-30-22(28)20-18-15-25(11-10-19(18)26(23-20)13-12-24(2)3)14-16-6-8-17(9-7-16)21(27)29-4/h6-9H,5,10-15H2,1-4H3
• InChIKey: OLJIQRKAYOQSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethylamino)ethyl]-5-{[4-(methoxycarbonyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethylamino)ethyl]-5-{[4-(methoxycarbonyl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(dimethylamino)ethyl]-5-[4-(methoxycarbonyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3392527
• LogD (pH = 7.4): 1.0854208
• Log P: 2.3664207
• 摩尔折射率: 127.8605 cm^3
• 极化性: 44.327576 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.76
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6