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

• ChemBase编号: 771526
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: n1c(noc1C(C)C)CN(Cc1cn(nc1)C(C)C)C
• Canonical SMILES: CN(Cc1cnn(c1)C(C)C)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C14H23N5O/c1-10(2)14-16-13(17-20-14)9-18(5)7-12-6-15-19(8-12)11(3)4/h6,8,10-11H,7,9H2,1-5H3
• InChIKey: OQTHQQZAFAUEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl][(1-isopropylpyrazol-4-yl)methyl]methylamine
• 别名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.280598
• LogD (pH = 7.4): 2.4164426
• Log P: 2.4184809
• 摩尔折射率: 91.053 cm^3
• 极化性: 29.783855 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.54
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6