N-[2-({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]acetamide

• ChemBase编号: 489119
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCCNC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCCNC(=O)C
• InChI: InChI=1S/C21H23FN4O2/c1-15(27)24-11-10-23-13-17-14-26(19-6-8-20(28-2)9-7-19)25-21(17)16-4-3-5-18(22)12-16/h3-9,12,14,23H,10-11,13H2,1-2H3,(H,24,27)
• InChIKey: JWMKHEJGAPSCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]acetamide
• IUPAC传统名: N-[2-({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}amino)ethyl]acetamide
• 别名: N-[2-({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.248047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30327696
• LogD (pH = 7.4): 1.2638748
• Log P: 2.6573822
• 摩尔折射率: 106.5051 cm^3
• 极化性: 42.45873 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.13
• LOG S: -3.8
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7