2-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 392244
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H23FN4O2/c1-14-12-18(25)24(21-15(14)2)13-19(26)23-9-3-8-22(10-11-23)17-6-4-16(20)5-7-17/h4-7,12H,3,8-11,13H2,1-2H3
• InChIKey: VVDQXDACADOWDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-5,6-dimethyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.602643
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3578864
• LogD (pH = 7.4): 1.3813162
• Log P: 1.3816233
• 摩尔折射率: 99.0218 cm^3
• 极化性: 36.551456 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.64
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3