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

• ChemBase编号: 533925
• 分子式: C19H17F2N3O
• 平均质量: 341.3545864
• 单一同位素质量: 341.13396862
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(Cc1c[nH]nc1c1ccc(cc1F)F)Cc1ccco1
• InChI: InChI=1S/C19H17F2N3O/c1-2-3-8-24(13-16-5-4-9-25-16)12-14-11-22-23-19(14)17-7-6-15(20)10-18(17)21/h4-7,9-11H,8,12-13H2,1H3,(H,22,23)
• InChIKey: GCPHTWPCNYKAQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.179946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.728775
• LogD (pH = 7.4): 4.191265
• Log P: 4.386539
• 摩尔折射率: 93.5696 cm^3
• 极化性: 35.331627 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -3.55
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 7