(but-2-yn-1-yl)({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})(furan-2-ylmethyl)amine

• ChemBase编号: 857766
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(Cc1c[nH]nc1c1ccc(cc1F)OC)Cc1ccco1
• InChI: InChI=1S/C20H20FN3O2/c1-3-4-9-24(14-17-6-5-10-26-17)13-15-12-22-23-20(15)18-8-7-16(25-2)11-19(18)21/h5-8,10-12H,9,13-14H2,1-2H3,(H,22,23)
• InChIKey: PNQNAWSLUWCQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (but-2-yn-1-yl)({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})(furan-2-ylmethyl)amine
• IUPAC传统名: but-2-yn-1-yl({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})(furan-2-ylmethyl)amine
• 别名: 2-butyn-1-yl{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(2-furylmethyl)amine

理论计算性质

JChem

• Acid pKa: 14.20766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4282773
• LogD (pH = 7.4): 3.8908455
• Log P: 4.086166
• 摩尔折射率: 99.8164 cm^3
• 极化性: 38.18468 Å^3
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -3.23
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 7