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

• ChemBase编号: 597705
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(nn(c2c1CNCC2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CNCC2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H21N3O3/c1-3-23-17(21)16-14-10-18-9-8-15(14)20(19-16)11-12-4-6-13(22-2)7-5-12/h4-7,18H,3,8-11H2,1-2H3
• InChIKey: ITTBUNIJDIVBRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-methoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4560334
• LogD (pH = 7.4): 1.255107
• Log P: 1.8035799
• 摩尔折射率: 98.9846 cm^3
• 极化性: 33.530624 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.51
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6