3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole

• ChemBase编号: 682082
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2C(C=CC2)CC)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: CCC1C=CCN1C(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C18H21N3O3/c1-3-14-7-6-10-21(14)18(22)15-11-13(19-20-15)12-24-17-9-5-4-8-16(17)23-2/h4-9,11,14H,3,10,12H2,1-2H3,(H,19,20)
• InChIKey: XDPGDJRFTUCZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole
• IUPAC传统名: 3-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole
• 别名: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.06936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5851798
• LogD (pH = 7.4): 2.5842862
• Log P: 2.5851924
• 摩尔折射率: 92.9541 cm^3
• 极化性: 34.695255 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.45
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6