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

• ChemBase编号: 728601
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(Cc1nonc1C)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-15-20(25-27-24-15)14-26(2)13-19-12-22-23-21(19)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,22,23)
• InChIKey: YDUBRNMULURWQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.473444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.319846
• LogD (pH = 7.4): 3.3651838
• Log P: 3.425288
• 摩尔折射率: 107.241 cm^3
• 极化性: 42.60548 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.54
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6