N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridazine-3-carboxamide

• ChemBase编号: 658954
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)c2nnccc2)cccn1
• Canonical SMILES: O=C(c1cccnn1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H18N4O2/c1-13-6-3-7-14(2)17(13)25-19-15(8-4-10-20-19)12-21-18(24)16-9-5-11-22-23-16/h3-11H,12H2,1-2H3,(H,21,24)
• InChIKey: IWPZZZSKRRCZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridazine-3-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridazine-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.864292
• LogD (pH = 7.4): 2.864357
• Log P: 2.8643582
• 摩尔折射率: 96.4599 cm^3
• 极化性: 35.78077 Å^3
• 极化表面积: 77.0 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: 1.99
• LOG S: -3.34
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5