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

• ChemBase编号: 516457
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: N1=C(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H19N5O3/c1-12-5-6-14(11-20-12)26-18-13(4-3-9-19-18)10-21-17(25)15-7-8-16(24)23(2)22-15/h3-6,9,11H,7-8,10H2,1-2H3,(H,21,25)
• InChIKey: GTJWABHZYXRLCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.024332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5559623
• LogD (pH = 7.4): 0.6908963
• Log P: 0.6929472
• 摩尔折射率: 94.2225 cm^3
• 极化性: 35.970303 Å^3
• 极化表面积: 96.78 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -5.12
• 极化表面积: 96.78 Å^2
• 可自由旋转的化学键: 5