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

• ChemBase编号: 516010
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: n1c(noc1CN(Cc1ccc(n2nccc2)cc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc2c(c1)OCO2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H19N5O3/c1-25(12-15-3-6-17(7-4-15)26-10-2-9-22-26)13-20-23-21(24-29-20)16-5-8-18-19(11-16)28-14-27-18/h2-11H,12-14H2,1H3
• InChIKey: CPDVDDWMTCCMEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1178696
• LogD (pH = 7.4): 3.5011406
• Log P: 3.6545851
• 摩尔折射率: 118.6961 cm^3
• 极化性: 41.893017 Å^3
• 极化表面积: 78.44 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: 8
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.76
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 6