N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 700860
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1=C(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H22N4O3/c1-13-6-4-7-14(2)18(13)27-20-15(8-5-11-21-20)12-22-19(26)16-9-10-17(25)24(3)23-16/h4-8,11H,9-10,12H2,1-3H3,(H,22,26)
• InChIKey: QXBDBJKUCBUZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.382072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8060274
• LogD (pH = 7.4): 2.806091
• Log P: 2.8060923
• 摩尔折射率: 101.8703 cm^3
• 极化性: 38.6071 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: 3.33
• LOG S: -5.37
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 5