N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 337002
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1cnccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)c1ccc(=O)n(n1)C)Cc1cccnc1
• InChI: InChI=1S/C20H19FN4O2/c1-24-19(26)9-8-18(23-24)20(27)25(14-16-3-2-11-22-13-16)12-10-15-4-6-17(21)7-5-15/h2-9,11,13H,10,12,14H2,1H3
• InChIKey: XSGRKTXAUHAPRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-oxo-N-(pyridin-3-ylmethyl)pyridazine-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1171563
• LogD (pH = 7.4): 2.1884096
• Log P: 2.189419
• 摩尔折射率: 100.7843 cm^3
• 极化性: 37.448345 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.38
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6