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

• ChemBase编号: 359063
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(ncc(c1)CN(Cc1nc(no1)CCC)C)c1c(C)cccc1
• Canonical SMILES: CCCc1noc(n1)CN(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C18H23N5O/c1-4-7-17-20-18(24-21-17)13-22(3)11-15-10-19-23(12-15)16-9-6-5-8-14(16)2/h5-6,8-10,12H,4,7,11,13H2,1-3H3
• InChIKey: WRXAASJHXLQELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl({[1-(2-methylphenyl)pyrazol-4-yl]methyl})[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-1-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-[(3-propyl-1,2,4-oxadiazol-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): 3.24623
• LogD (pH = 7.4): 3.6834352
• Log P: 3.693163
• 摩尔折射率: 96.4116 cm^3
• 极化性: 36.36145 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: 2.98
• LOG S: -3.25
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5