methyl(1,2-oxazol-5-ylmethyl){[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 862658
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(Cc1oncc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)c1ccccc1)Cc1ccno1
• InChI: InChI=1S/C21H20N4O/c1-25(15-20-11-12-23-26-20)14-19-13-22-24-21(19)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13H,14-15H2,1H3,(H,22,24)
• InChIKey: IPYBNZMPQCIBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1,2-oxazol-5-ylmethyl){[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: methyl(1,2-oxazol-5-ylmethyl){[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: 1-[3-(4-biphenylyl)-1H-pyrazol-4-yl]-N-(5-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.473441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9441324
• LogD (pH = 7.4): 3.5697768
• Log P: 3.9081473
• 摩尔折射率: 104.1206 cm^3
• 极化性: 41.75167 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: 3.51
• LOG S: -3.72
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6