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

• ChemBase编号: 442546
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nn(cc1)C)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C19H24N4O2/c1-3-16-14-22(19(25)17-9-11-21(2)20-17)12-10-18(24)23(16)13-15-7-5-4-6-8-15/h4-9,11,16H,3,10,12-14H2,1-2H3
• InChIKey: QYQGDSRTJFOGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(1-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(1-methyl-1H-pyrazol-3-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): 1.9323983
• LogD (pH = 7.4): 1.9323997
• Log P: 1.9323997
• 摩尔折射率: 107.4472 cm^3
• 极化性: 36.55034 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: 0.21
• LOG S: -3.17
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4