6-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 600493
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: N1=C(CCC(=O)N2CCN(c3ccc(cc3)F)CCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O2/c19-14-2-6-16(7-3-14)22-10-1-11-23(13-12-22)18(25)9-5-15-4-8-17(24)21-20-15/h2-3,6-7H,1,4-5,8-13H2,(H,21,24)
• InChIKey: HBFFUZRBGORSCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.91
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: -0.15

JChem

• 摩尔折射率: 93.5067 cm^3
• 极化性: 34.966614 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.884602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9600679
• LogD (pH = 7.4): 0.9835536
• Log P: 0.98387414