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

• ChemBase编号: 826902
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c1(nc(on1)CN(Cc1cc(n2nccc2)ccc1)C)c1sccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccs1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H17N5OS/c1-22(13-17-20-18(21-24-17)16-7-3-10-25-16)12-14-5-2-6-15(11-14)23-9-4-8-19-23/h2-11H,12-13H2,1H3
• InChIKey: PCFSIESOPCUYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl}){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[3-(pyrazol-1-yl)phenyl]methyl}){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-[3-(1H-pyrazol-1-yl)phenyl]-N-{[3-(2-thienyl)-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): 1.9132186
• LogD (pH = 7.4): 3.3986154
• Log P: 3.6071172
• 摩尔折射率: 109.8191 cm^3
• 极化性: 38.10696 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: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.44
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6