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

• ChemBase编号: 865556
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(C(=O)OC)cc1)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)C(=O)OC)CC(C)C
• InChI: InChI=1S/C22H29N3O4/c1-5-29-22(27)20-18-14-24(11-10-19(18)25(23-20)12-15(2)3)13-16-6-8-17(9-7-16)21(26)28-4/h6-9,15H,5,10-14H2,1-4H3
• InChIKey: QJPFEASQYHCPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[4-(methoxycarbonyl)phenyl]methyl}-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-{[4-(methoxycarbonyl)phenyl]methyl}-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-isobutyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8359227
• LogD (pH = 7.4): 3.567059
• Log P: 3.5920794
• 摩尔折射率: 123.5856 cm^3
• 极化性: 42.798885 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.8
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5