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

• ChemBase编号: 617079
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(N(C(=O)CC1)Cc1ccc(F)cc1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C21H27FN4O2/c1-14(2)19-13-25(21(28)18-11-15(3)23-24(18)4)10-9-20(27)26(19)12-16-5-7-17(22)8-6-16/h5-8,11,14,19H,9-10,12-13H2,1-4H3
• InChIKey: BKQPLCVPASJXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(4-fluorobenzyl)-3-isopropyl-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): 2.1054752
• LogD (pH = 7.4): 2.105594
• Log P: 2.1055956
• 摩尔折射率: 116.9762 cm^3
• 极化性: 39.837677 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.93
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4