N-{[3-(difluoromethoxy)phenyl]methyl}-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 365652
• 分子式: C18H21F2N5O3
• 平均质量: 393.3878464
• 单一同位素质量: 393.161246
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)CC(=O)NCc1cc(OC(F)F)ccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCNCC1)NCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C18H21F2N5O3/c19-18(20)28-15-3-1-2-13(8-15)10-22-16(26)12-25-17(27)9-14(11-23-25)24-6-4-21-5-7-24/h1-3,8-9,11,18,21H,4-7,10,12H2,(H,22,26)
• InChIKey: SBNKNTGQBSMTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(difluoromethoxy)phenyl]methyl}-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-{[3-(difluoromethoxy)phenyl]methyl}-2-[6-oxo-4-(piperazin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[3-(difluoromethoxy)benzyl]-2-[6-oxo-4-(1-piperazinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.064663
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5704937
• LogD (pH = 7.4): -1.079896
• Log P: 0.4546749
• 摩尔折射率: 99.1954 cm^3
• 极化性: 36.78493 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.16
• LOG S: -2.39
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6