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

• ChemBase编号: 674692
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN(Cc1nnc(o1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1)Cc1nnc(o1)C
• InChI: InChI=1S/C22H21N5O3/c1-15-23-24-21(30-15)13-26(2)11-17-12-27(18-6-4-3-5-7-18)25-22(17)16-8-9-19-20(10-16)29-14-28-19/h3-10,12H,11,13-14H2,1-2H3
• InChIKey: DJENNZCRLCIVTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5683044
• LogD (pH = 7.4): 2.5132349
• Log P: 2.5589142
• 摩尔折射率: 112.7994 cm^3
• 极化性: 44.325348 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: 1.76
• LOG S: -3.15
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 6