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

• ChemBase编号: 359992
• 分子式: C27H25N5O2
• 平均质量: 451.5197
• 单一同位素质量: 451.20082507
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCCc1nc(no1)c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCCc1onc(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H25N5O2/c1-33-24-14-8-11-21(17-24)26-22(19-32(30-26)23-12-6-3-7-13-23)18-28-16-15-25-29-27(31-34-25)20-9-4-2-5-10-20/h2-14,17,19,28H,15-16,18H2,1H3
• InChIKey: CWNSHSGRVBUZSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 52.88486 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.463354
• LogD (pH = 7.4): 3.9807537
• Log P: 5.5982943
• 摩尔折射率: 143.5613 cm^3

Provided by Chembridge

• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.33