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

• ChemBase编号: 466447
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN(C(c1nocc1)C)C
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN(C(c1nocc1)C)C
• InChI: InChI=1S/C17H19FN4O2/c1-11(15-6-7-24-21-15)22(2)10-13-9-19-20-17(13)12-4-5-16(23-3)14(18)8-12/h4-9,11H,10H2,1-3H3,(H,19,20)
• InChIKey: SPICNZYCKIBXCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.47171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4528574
• LogD (pH = 7.4): 2.8264747
• Log P: 2.9761875
• 摩尔折射率: 89.7582 cm^3
• 极化性: 34.72113 Å^3
• 极化表面积: 67.18 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: 1
• Log P: 1.98
• LOG S: -2.04
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 5