{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(furan-2-yl)ethyl]methylamine

• ChemBase编号: 780415
• 分子式: C17H17F2N3O
• 平均质量: 317.3331864
• 单一同位素质量: 317.13396862
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN(C(c1occc1)C)C
• Canonical SMILES: CN(C(c1ccco1)C)Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C17H17F2N3O/c1-11(16-4-3-7-23-16)22(2)10-12-9-20-21-17(12)14-6-5-13(18)8-15(14)19/h3-9,11H,10H2,1-2H3,(H,20,21)
• InChIKey: ZKZMSIPXABNGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(furan-2-yl)ethyl]methylamine
• IUPAC传统名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(furan-2-yl)ethyl]methylamine
• 别名: N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2-furyl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 14.180286
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0858785
• LogD (pH = 7.4): 2.8599458
• Log P: 3.738601
• 摩尔折射率: 84.9074 cm^3
• 极化性: 32.748585 Å^3
• 极化表面积: 45.06 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: 1
• Log P: 3.84
• LOG S: -3.79
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5