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

• ChemBase编号: 725389
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(ncc(c1)CN(Cc1nc(on1)C)C)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CN(Cc1noc(n1)C)C
• InChI: InChI=1S/C19H25N5O/c1-4-5-6-16-7-9-18(10-8-16)24-13-17(11-20-24)12-23(3)14-19-21-15(2)25-22-19/h7-11,13H,4-6,12,14H2,1-3H3
• InChIKey: KPFLFNICTSRGJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7550817
• LogD (pH = 7.4): 3.8827744
• Log P: 3.8846714
• 摩尔折射率: 100.9867 cm^3
• 极化性: 38.20277 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.66
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8