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

• ChemBase编号: 853782
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OC)ccc1)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)OC)CC(C)C
• InChI: InChI=1S/C21H29N3O3/c1-5-27-21(25)20-18-14-23(13-16-7-6-8-17(11-16)26-4)10-9-19(18)24(22-20)12-15(2)3/h6-8,11,15H,5,9-10,12-14H2,1-4H3
• InChIKey: RHTGVJJVFAFDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(3-methoxyphenyl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(3-methoxyphenyl)methyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-isobutyl-5-(3-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5895143
• LogD (pH = 7.4): 3.3995507
• Log P: 3.430931
• 摩尔折射率: 118.0235 cm^3
• 极化性: 40.887463 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.18
• LOG S: -3.78
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4