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

• ChemBase编号: 616031
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1c(noc1CCNCc1c(n[nH]c1)c1cc(c(cc1)C)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CNCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-15-8-9-18(12-16(15)2)21-19(14-24-26-21)13-23-11-10-20-25-22(27-28-20)17-6-4-3-5-7-17/h3-9,12,14,23H,10-11,13H2,1-2H3,(H,24,26)
• InChIKey: QXZOJZGNHBRCQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.510468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.957257
• LogD (pH = 7.4): 3.4548695
• Log P: 5.1068296
• 摩尔折射率: 122.5062 cm^3
• 极化性: 43.599106 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.67
• LOG S: -4.65
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 7