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

• ChemBase编号: 422805
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(=O)N(CC1)CC(C)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCC(=O)N(CC1)CC(C)C
• InChI: InChI=1S/C17H28N4O2/c1-5-6-14-11-15(19(4)18-14)17(23)20-8-7-16(22)21(10-9-20)12-13(2)3/h11,13H,5-10,12H2,1-4H3
• InChIKey: FAAUEVWMUIYGKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
• 别名: 4-isobutyl-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): 1.3236686
• LogD (pH = 7.4): 1.3237568
• Log P: 1.3237579
• 摩尔折射率: 101.7049 cm^3
• 极化性: 34.254414 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: 1.99
• LOG S: -2.62
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2