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

• ChemBase编号: 408461
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c(noc1CNC(Cn1nccc1)c1ccccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C21H21N5O/c1-16-8-5-6-11-18(16)21-24-20(27-25-21)14-22-19(15-26-13-7-12-23-26)17-9-3-2-4-10-17/h2-13,19,22H,14-15H2,1H3
• InChIKey: DELLWLWNUUDNKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3380785
• LogD (pH = 7.4): 4.2243247
• Log P: 4.2632
• 摩尔折射率: 126.9766 cm^3
• 极化性: 40.44933 Å^3
• 极化表面积: 68.77 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.98
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 7