{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[2-(furan-2-yl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 385054
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: n1(ncc(c1)CN(Cc1cnc(nc1)c1occc1)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1cnc(nc1)c1ccco1)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H18FN5O/c1-25(12-15-9-22-20(23-10-15)19-3-2-8-27-19)13-16-11-24-26(14-16)18-6-4-17(21)5-7-18/h2-11,14H,12-13H2,1H3
• InChIKey: NGJVFQNWECPSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[2-(furan-2-yl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: {[1-(4-fluorophenyl)pyrazol-4-yl]methyl}({[2-(furan-2-yl)pyrimidin-5-yl]methyl})methylamine
• 别名: 1-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-{[2-(2-furyl)-5-pyrimidinyl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9088706
• LogD (pH = 7.4): 3.150124
• Log P: 3.2527537
• 摩尔折射率: 112.2577 cm^3
• 极化性: 39.057854 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.14
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6