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

• ChemBase编号: 541970
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(onc1CCC)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CCCc1noc(n1)CN(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C17H21N5O/c1-3-6-16-19-17(23-20-16)13-21(2)12-14-7-4-8-15(11-14)22-10-5-9-18-22/h4-5,7-11H,3,6,12-13H2,1-2H3
• InChIKey: JJLLWNGDPXUGFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.983227
• LogD (pH = 7.4): 3.1169765
• Log P: 3.193356
• 摩尔折射率: 91.3704 cm^3
• 极化性: 34.59677 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: 2.48
• LOG S: -2.84
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5