4-[(4-fluorophenyl)methyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 645043
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1cn(nc1)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H27FN4O/c1-15(2)19-14-24(12-17-10-22-23(3)11-17)9-8-20(26)25(19)13-16-4-6-18(21)7-5-16/h4-7,10-11,15,19H,8-9,12-14H2,1-3H3
• InChIKey: AYHAVNAHKJRKSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47094694
• LogD (pH = 7.4): 2.189087
• Log P: 2.6976285
• 摩尔折射率: 112.1781 cm^3
• 极化性: 38.563313 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.23
• LOG S: -3.72
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5