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

• ChemBase编号: 518469
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: n1c(onc1CCC)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CCCc1noc(n1)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C13H21N5O/c1-4-5-12-15-13(19-16-12)10-17(2)7-6-11-8-14-18(3)9-11/h8-9H,4-7,10H2,1-3H3
• InChIKey: VUVKGBBBUUWNFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl][(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl[2-(1-methylpyrazol-4-yl)ethyl][(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30634868
• LogD (pH = 7.4): 1.6707863
• Log P: 1.8160796
• 摩尔折射率: 86.6671 cm^3
• 极化性: 27.874275 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.74
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5