methyl[1-(1,2-oxazol-3-yl)ethyl]{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 610518
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-16(21-12-13-27-25-21)26(2)15-20-14-23-24-22(20)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-14,16H,15H2,1-2H3,(H,23,24)
• InChIKey: KHAXBWDAURYEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(1,2-oxazol-3-yl)ethyl]{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: methyl[1-(1,2-oxazol-3-yl)ethyl]{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: N-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 14.473353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1148844
• LogD (pH = 7.4): 4.4886184
• Log P: 4.6383824
• 摩尔折射率: 108.2148 cm^3
• 极化性: 43.59839 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -3.53
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6