2-(2,3-dihydro-1H-inden-1-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 684645
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: n1(ncc(c1)CNC(=O)CC1c2c(CC1)cccc2)c1ccc(cc1)F
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O/c22-18-7-9-19(10-8-18)25-14-15(13-24-25)12-23-21(26)11-17-6-5-16-3-1-2-4-20(16)17/h1-4,7-10,13-14,17H,5-6,11-12H2,(H,23,26)
• InChIKey: QYJJCJHDLWBORC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.861714
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.761973
• LogD (pH = 7.4): 3.762004
• Log P: 3.7620044
• 摩尔折射率: 99.6638 cm^3
• 极化性: 38.092827 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.64
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5