1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 546697
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c(C(=O)NCc2c(Oc3c(C)cccc3)nccc2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H18N4O3/c1-13-6-3-4-8-16(13)26-19-14(7-5-11-20-19)12-21-18(25)15-9-10-17(24)23(2)22-15/h3-11H,12H2,1-2H3,(H,21,25)
• InChIKey: YOVOYBRWYBYPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-6-oxopyridazine-3-carboxamide
• 别名: 1-methyl-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.316058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4180076
• LogD (pH = 7.4): 2.4180715
• Log P: 2.418073
• 摩尔折射率: 97.8991 cm^3
• 极化性: 36.599945 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.87
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5