6-{4-[(4-fluorophenyl)methyl]-6-hydroxy-1,4-diazepane-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 559532
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(CN(Cc2ccc(F)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1=NNC(=O)CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O3/c18-13-3-1-12(2-4-13)9-21-7-8-22(11-14(23)10-21)17(25)15-5-6-16(24)20-19-15/h1-4,14,23H,5-11H2,(H,20,24)
• InChIKey: ACDRMLDULWZDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(4-fluorophenyl)methyl]-6-hydroxy-1,4-diazepane-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{4-[(4-fluorophenyl)methyl]-6-hydroxy-1,4-diazepane-1-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[4-(4-fluorobenzyl)-6-hydroxy-1,4-diazepan-1-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.641659
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.130055
• LogD (pH = 7.4): 0.14774086
• Log P: 0.26166376
• 摩尔折射率: 89.6195 cm^3
• 极化性: 34.16705 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.65
• LOG S: -1.64
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 3