6-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 827610
• 分子式: C17H20F2N4O2
• 平均质量: 350.3631064
• 单一同位素质量: 350.15543234
• SMILES: N1=C(C(=O)N2CC(Nc3cc(c(cc3)F)F)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H20F2N4O2/c1-22-16(24)7-6-15(21-22)17(25)23-8-2-3-12(10-23)20-11-4-5-13(18)14(19)9-11/h4-5,9,12,20H,2-3,6-8,10H2,1H3
• InChIKey: DOIIKQQGQPXLIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}-2-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}carbonyl)-2-methyl-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4185171
• LogD (pH = 7.4): 1.4267417
• Log P: 1.4268476
• 摩尔折射率: 89.6014 cm^3
• 极化性: 32.894257 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 3.04
• LOG S: -4.46
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3