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

• ChemBase编号: 847740
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCC(=O)N(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c1-3-6-16-13-18(23(2)22-16)20(27)24-10-9-19(26)25(12-11-24)14-15-7-4-5-8-17(15)21/h4-5,7-8,13H,3,6,9-12,14H2,1-2H3
• InChIKey: MWABACQMBKIAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-(2-methyl-5-propylpyrazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(2-fluorobenzyl)-1-[(1-methyl-3-propyl-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): 1.9465406
• LogD (pH = 7.4): 1.9466287
• Log P: 1.9466298
• 摩尔折射率: 112.7897 cm^3
• 极化性: 38.00393 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3