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

• ChemBase编号: 593258
• 分子式: C19H21FN4
• 平均质量: 324.3952432
• 单一同位素质量: 324.17502491
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(C(c1ncccc1)C)C
• Canonical SMILES: Cn1nc(c(c1)CN(C(c1ccccn1)C)C)c1ccccc1F
• InChI: InChI=1S/C19H21FN4/c1-14(18-10-6-7-11-21-18)23(2)12-15-13-24(3)22-19(15)16-8-4-5-9-17(16)20/h4-11,13-14H,12H2,1-3H3
• InChIKey: SVFZCDMUSKLBEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-1-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7462558
• LogD (pH = 7.4): 3.3559813
• Log P: 3.675317
• 摩尔折射率: 104.9121 cm^3
• 极化性: 37.097706 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -1.87
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5