ethyl 4-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 528392
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(c(c[nH]n1)CN(Cc1ccc(F)cc1)CC=C)C(=O)OCC
• Canonical SMILES: C=CCN(Cc1c[nH]nc1C(=O)OCC)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O2/c1-3-9-21(11-13-5-7-15(18)8-6-13)12-14-10-19-20-16(14)17(22)23-4-2/h3,5-8,10H,1,4,9,11-12H2,2H3,(H,19,20)
• InChIKey: GGLWTENIFNJKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[allyl(4-fluorobenzyl)amino]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.965319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3852556
• LogD (pH = 7.4): 3.3179104
• Log P: 3.3633866
• 摩尔折射率: 88.6817 cm^3
• 极化性: 33.15925 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.64
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 9