6-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 463001
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: N1=C(C(=O)N2CC(OCC2)Cc2cc(C(F)(F)F)ccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3/c18-17(19,20)12-3-1-2-11(8-12)9-13-10-23(6-7-26-13)16(25)14-4-5-15(24)22-21-14/h1-3,8,13H,4-7,9-10H2,(H,22,24)
• InChIKey: PPZRXEBHYPQFMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-({2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}carbonyl)-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.642249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9099531
• LogD (pH = 7.4): 1.9099314
• Log P: 1.9099535
• 摩尔折射率: 86.8639 cm^3
• 极化性: 32.373558 Å^3
• 极化表面积: 71.0 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: 4.12
• LOG S: -4.76
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3