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

• ChemBase编号: 435813
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c(onc1Cc1ccccc1)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H21N5O/c1-25(15-18-9-5-10-19(13-18)26-12-6-11-22-26)16-21-23-20(24-27-21)14-17-7-3-2-4-8-17/h2-13H,14-16H2,1H3
• InChIKey: ZDUFCVXZJGJHRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7281377
• LogD (pH = 7.4): 3.8552542
• Log P: 3.9302642
• 摩尔折射率: 106.8644 cm^3
• 极化性: 40.514614 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: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.71
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7