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

• ChemBase编号: 509343
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(c(cnn1c1ccc(cc1)F)C(=O)OCC)CN1CCCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O2/c1-2-23-17(22)15-11-19-21(14-7-5-13(18)6-8-14)16(15)12-20-9-3-4-10-20/h5-8,11H,2-4,9-10,12H2,1H3
• InChIKey: XZLYKHIWDIVADP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)pyrazole-4-carboxylate
• 别名: ethyl 1-(4-fluorophenyl)-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): 1.299645
• LogD (pH = 7.4): 2.6776092
• Log P: 2.8292465
• 摩尔折射率: 87.3712 cm^3
• 极化性: 33.337326 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: 3.71
• LOG S: -3.21
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4