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

• ChemBase编号: 424995
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: N1=C(C(=O)NCc2c(Oc3c(OC)cccc3)nccc2)CCC(=O)N1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C18H18N4O4/c1-25-14-6-2-3-7-15(14)26-18-12(5-4-10-19-18)11-20-17(24)13-8-9-16(23)22-21-13/h2-7,10H,8-9,11H2,1H3,(H,20,24)(H,22,23)
• InChIKey: YYHCAQKVIHDFGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.626355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3978451
• LogD (pH = 7.4): 1.3978786
• Log P: 1.3979021
• 摩尔折射率: 93.3544 cm^3
• 极化性: 35.786854 Å^3
• 极化表面积: 101.91 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: 6
• 质子供体: 2
• Log P: 1.48
• LOG S: -4.45
• 极化表面积: 101.91 Å^2
• 可自由旋转的化学键: 5