4-benzyl-3-ethyl-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 431283
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CCN(C(=O)C2=NNC(=O)CC2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C19H24N4O3/c1-2-15-13-22(19(26)16-8-9-17(24)21-20-16)11-10-18(25)23(15)12-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,21,24)
• InChIKey: ZKDPVIHMDWVHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 11.642278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0251548
• LogD (pH = 7.4): 1.0251333
• Log P: 1.0251552
• 摩尔折射率: 96.7639 cm^3
• 极化性: 37.188587 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.67
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4