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

• ChemBase编号: 775845
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: N1(C(CN(C(=O)c2cn(nc2)CC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O2/c1-4-25-13-17(11-23-25)21(28)24-10-9-20(27)26(19(14-24)15(2)3)12-16-5-7-18(22)8-6-16/h5-8,11,13,15,19H,4,9-10,12,14H2,1-3H3
• InChIKey: KVVMOBZGVVIWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-ethylpyrazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(1-ethyl-1H-pyrazol-4-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): 2.411019
• LogD (pH = 7.4): 2.411032
• Log P: 2.4110322
• 摩尔折射率: 117.2558 cm^3
• 极化性: 39.913662 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: 1.76
• LOG S: -3.52
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5