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

• ChemBase编号: 729229
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c(oc(n1)CN(Cc1c(Cn2nccc2)cccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccccc1Cn1cccn1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-25(16-20-23-24-21(27-20)17-8-3-2-4-9-17)14-18-10-5-6-11-19(18)15-26-13-7-12-22-26/h2-13H,14-16H2,1H3
• InChIKey: WSBMUWDFPWCXQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2356106
• LogD (pH = 7.4): 2.6839108
• Log P: 2.8708253
• 摩尔折射率: 128.0835 cm^3
• 极化性: 40.526947 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.84
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7