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

• ChemBase编号: 509890
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(C(c1ncncc1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H20FN5O/c1-12(17-6-7-20-11-21-17)24(2)10-13-9-22-23-18(13)15-5-4-14(25-3)8-16(15)19/h4-9,11-12H,10H2,1-3H3,(H,22,23)
• InChIKey: ASCUFXTUFWRRPU-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)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.208003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1266576
• LogD (pH = 7.4): 2.5264604
• Log P: 2.6881318
• 摩尔折射率: 94.9805 cm^3
• 极化性: 36.945198 Å^3
• 极化表面积: 66.93 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: 1.75
• LOG S: -2.33
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5