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

• ChemBase编号: 580151
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O2/c1-4-26-18(9-11-23-26)21(28)24-12-10-20(27)25(19(14-24)15(2)3)13-16-5-7-17(22)8-6-16/h5-9,11,15,19H,4,10,12-14H2,1-3H3
• InChIKey: SKSBIXHSRWSBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-5-carbonyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(2-ethylpyrazole-3-carbonyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(1-ethyl-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): 2.3310192
• LogD (pH = 7.4): 2.3310332
• Log P: 2.3310332
• 摩尔折射率: 117.1333 cm^3
• 极化性: 39.915237 Å^3
• 极化表面积: 58.44 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: 1.14
• LOG S: -2.99
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5