4-benzyl-3-ethyl-1-(3-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 717057
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)[nH]nc(c1)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-3-16-13-22(19(25)17-11-14(2)20-21-17)10-9-18(24)23(16)12-15-7-5-4-6-8-15/h4-8,11,16H,3,9-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: IATSLFVGGHBXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(3-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(5-methyl-2H-pyrazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.8459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4740614
• LogD (pH = 7.4): 1.4727279
• Log P: 1.4742447
• 摩尔折射率: 97.0722 cm^3
• 极化性: 36.548386 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.82
• LOG S: -2.38
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4