{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 651703
• 分子式: C16H18FN5O2
• 平均质量: 331.3448232
• 单一同位素质量: 331.14445306
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(Cc1nonc1C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(Cc1nonc1C)C
• InChI: InChI=1S/C16H18FN5O2/c1-10-15(21-24-20-10)9-22(2)8-11-7-18-19-16(11)13-5-4-12(23-3)6-14(13)17/h4-7H,8-9H2,1-3H3,(H,18,19)
• InChIKey: KYNJCEGKVUZLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6624841
• LogD (pH = 7.4): 1.7036635
• Log P: 1.7630934
• 摩尔折射率: 88.7844 cm^3
• 极化性: 33.801632 Å^3
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.208094

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -1.89
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5