N-methyl-6-phenyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridazin-3-amine

• ChemBase编号: 362048
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: n1c(noc1CN(c1nnc(cc1)c1ccccc1)C)c1ncccc1
• Canonical SMILES: CN(c1ccc(nn1)c1ccccc1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H16N6O/c1-25(13-18-21-19(24-26-18)16-9-5-6-12-20-16)17-11-10-15(22-23-17)14-7-3-2-4-8-14/h2-12H,13H2,1H3
• InChIKey: BQDQFOZOTIWGAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-phenyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridazin-3-amine
• IUPAC传统名: N-methyl-6-phenyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridazin-3-amine
• 别名: N-methyl-6-phenyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-pyridazinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6929076
• LogD (pH = 7.4): 3.6979442
• Log P: 3.6980088
• 摩尔折射率: 110.7086 cm^3
• 极化性: 38.415504 Å^3
• 极化表面积: 80.83 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: 0
• Log P: 2.47
• LOG S: -3.82
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5