{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)(prop-2-yn-1-yl)amine

• ChemBase编号: 469205
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(Cc1cn(nc1c1ccccc1F)C)Cc1ccco1
• InChI: InChI=1S/C19H18FN3O/c1-3-10-23(14-16-7-6-11-24-16)13-15-12-22(2)21-19(15)17-8-4-5-9-18(17)20/h1,4-9,11-12H,10,13-14H2,2H3
• InChIKey: TVWQATJSGZZTJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(furan-2-ylmethyl)prop-2-yn-1-ylamine
• 别名: N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-(2-furylmethyl)-2-propyn-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9119565
• LogD (pH = 7.4): 3.3498979
• Log P: 3.531083
• 摩尔折射率: 103.0684 cm^3
• 极化性: 35.589676 Å^3
• 极化表面积: 34.2 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: 0
• Log P: 3.62
• LOG S: -3.17
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 7