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

• ChemBase编号: 660692
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)n(ncc1)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1ccnn1C)C
• InChI: InChI=1S/C20H25FN4O2/c1-14(2)18-13-24(20(27)17-8-10-22-23(17)3)11-9-19(26)25(18)12-15-4-6-16(21)7-5-15/h4-8,10,14,18H,9,11-13H2,1-3H3
• InChIKey: YOJVONGLCCZLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(1-methyl-1H-pyrazol-5-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): 1.9742104
• LogD (pH = 7.4): 1.9742252
• Log P: 1.9742253
• 摩尔折射率: 112.3847 cm^3
• 极化性: 38.081875 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: 0.61
• LOG S: -2.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4