N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 745870
• 分子式: C19H16F2N4O3
• 平均质量: 386.3521464
• 单一同位素质量: 386.11904683
• SMILES: n1c(C(=O)NCc2c(Oc3c(c(c(cc3)C)F)F)nccc2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C19H16F2N4O3/c1-11-5-7-14(17(21)16(11)20)28-19-12(4-3-9-22-19)10-23-18(27)13-6-8-15(26)25(2)24-13/h3-9H,10H2,1-2H3,(H,23,27)
• InChIKey: VGNQXCIBWVCPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.053064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7034225
• LogD (pH = 7.4): 2.7034674
• Log P: 2.7034767
• 摩尔折射率: 98.3319 cm^3
• 极化性: 36.06227 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: 0.94
• LOG S: -2.82
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5