N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenylpyridazin-3-amine

• ChemBase编号: 468290
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1c(noc1CC)CNc1nnc(c2ccccc2)cc1
• Canonical SMILES: CCc1onc(n1)CNc1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C15H15N5O/c1-2-15-17-14(20-21-15)10-16-13-9-8-12(18-19-13)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,16,19)
• InChIKey: LRVHPJNUFABTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenylpyridazin-3-amine
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenylpyridazin-3-amine
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-phenyl-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 15.621137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6975343
• LogD (pH = 7.4): 2.7044132
• Log P: 2.7045016
• 摩尔折射率: 82.8429 cm^3
• 极化性: 30.77383 Å^3
• 极化表面积: 76.73 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: 1.92
• LOG S: -2.89
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5