(5-fluoro-7-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine

• ChemBase编号: 536608
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CN)cn(nc1)Cc1ccc(cc1)OC
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cnn(c1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H20FN3O2/c1-25-17-4-2-13(3-5-17)11-24-12-15(10-23-24)19-8-16(21)6-14-7-18(9-22)26-20(14)19/h2-6,8,10,12,18H,7,9,11,22H2,1H3
• InChIKey: BQQGTRHQIVXAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-fluoro-7-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• IUPAC传统名: (5-fluoro-7-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• 别名: ({5-fluoro-7-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• LogD (pH = 5.5): -0.06270095
• LogD (pH = 7.4): 1.0226743
• Log P: 2.9028356
• 摩尔折射率: 108.7826 cm^3
• 极化性: 38.527103 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.36
• LOG S: -2.78
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1