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

• ChemBase编号: 734204
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1=C(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)CCC(=O)N1
• Canonical SMILES: O=C(C1=NNC(=O)CC1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H20N4O3/c1-12-5-3-6-13(2)17(12)26-19-14(7-4-10-20-19)11-21-18(25)15-8-9-16(24)23-22-15/h3-7,10H,8-9,11H2,1-2H3,(H,21,25)(H,23,24)
• InChIKey: IHWYWGHWLQFUJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.634344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5823512
• LogD (pH = 7.4): 2.582393
• Log P: 2.5824163
• 摩尔折射率: 96.9736 cm^3
• 极化性: 36.76993 Å^3
• 极化表面积: 92.68 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: 2
• Log P: 2.91
• LOG S: -5.04
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 5