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

• ChemBase编号: 605991
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1(C(CN(C(=O)c2cn(nc2)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C20H25FN4O2/c1-14(2)18-13-24(20(27)16-10-22-23(3)12-16)9-8-19(26)25(18)11-15-4-6-17(21)7-5-15/h4-7,10,12,14,18H,8-9,11,13H2,1-3H3
• InChIKey: BJSQIBXXELRQQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(1-methyl-1H-pyrazole-4-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(1-methylpyrazole-4-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-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): 2.0542104
• LogD (pH = 7.4): 2.054224
• Log P: 2.0542243
• 摩尔折射率: 112.5072 cm^3
• 极化性: 38.080315 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: 1.23
• LOG S: -2.97
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4