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

• ChemBase编号: 739891
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCNC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CNCC2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C18H23N3O3/c1-3-24-18(22)17-15-12-19-10-8-16(15)21(20-17)11-9-13-4-6-14(23-2)7-5-13/h4-7,19H,3,8-12H2,1-2H3
• InChIKey: NZKMAYMKLXKOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-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): -0.17004855
• LogD (pH = 7.4): 1.5416155
• Log P: 2.0922413
• 摩尔折射率: 103.7396 cm^3
• 极化性: 35.294056 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 1.77
• LOG S: -2.11
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7