ethyl 1-(4-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 593349
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(cnn1c1ccc(cc1)C)C(=O)OCC)CN1CCCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C18H23N3O2/c1-3-23-18(22)16-12-19-21(15-8-6-14(2)7-9-15)17(16)13-20-10-4-5-11-20/h6-9,12H,3-5,10-11,13H2,1-2H3
• InChIKey: JRJIQGZOLFIMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(4-methylphenyl)-5-(pyrrolidin-1-ylmethyl)pyrazole-4-carboxylate
• 别名: ethyl 1-(4-methylphenyl)-5-(1-pyrrolidinylmethyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5274816
• LogD (pH = 7.4): 2.9990985
• Log P: 3.199966
• 摩尔折射率: 92.196 cm^3
• 极化性: 35.440624 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 4.05
• LOG S: -3.43
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4