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

• ChemBase编号: 531877
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(C(c1ncccc1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C19H21FN4O/c1-13(18-6-4-5-9-21-18)24(2)12-14-11-22-23-19(14)16-8-7-15(25-3)10-17(16)20/h4-11,13H,12H2,1-3H3,(H,22,23)
• InChIKey: CHUHAOYKVGVOAU-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-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(2-pyridinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.208003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4497955
• LogD (pH = 7.4): 3.066388
• Log P: 3.3939698
• 摩尔折射率: 96.1593 cm^3
• 极化性: 37.838234 Å^3
• 极化表面积: 54.04 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: 3.08
• LOG S: -2.0
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6