methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(1-phenyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 696287
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1(c(ccn1)CN(Cc1nc(on1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccnn1c1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C15H17N5O/c1-12-17-15(18-21-12)11-19(2)10-14-8-9-16-20(14)13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3
• InChIKey: IYBMXJCUNDPDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(1-phenyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(2-phenylpyrazol-3-yl)methyl]amine
• 别名: N-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-phenyl-1H-pyrazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9106842
• LogD (pH = 7.4): 1.9985312
• Log P: 1.9997743
• 摩尔折射率: 82.02 cm^3
• 极化性: 30.914219 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 1.74
• LOG S: -1.75
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5