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

• ChemBase编号: 707894
• 分子式: C17H18FN3O
• 平均质量: 299.3427232
• 单一同位素质量: 299.14339043
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(c1occc1)C)C
• Canonical SMILES: CN(C(c1ccco1)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O/c1-12(16-4-3-9-22-16)21(2)11-14-10-19-20-17(14)13-5-7-15(18)8-6-13/h3-10,12H,11H2,1-2H3,(H,19,20)
• InChIKey: GEMLDFIWEBCMBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.93806124
• LogD (pH = 7.4): 2.7120876
• Log P: 3.5958989
• 摩尔折射率: 84.691 cm^3
• 极化性: 33.07467 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: 3.31
• LOG S: -3.21
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5