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

• ChemBase编号: 415249
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(Cc1nonc1C)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN(Cc1nonc1C)C
• InChI: InChI=1S/C17H21N5O3/c1-11-15(21-25-20-11)10-22(2)9-12-8-18-19-17(12)14-6-5-13(23-3)7-16(14)24-4/h5-8H,9-10H2,1-4H3,(H,18,19)
• InChIKey: SPXZRZXHKHCSCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[3-(2,4-dimethoxyphenyl)-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: 14.310776
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36123353
• LogD (pH = 7.4): 1.4031684
• Log P: 1.4627202
• 摩尔折射率: 95.0312 cm^3
• 极化性: 36.640343 Å^3
• 极化表面积: 89.3 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: 7
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.51
• 极化表面积: 89.3 Å^2
• 可自由旋转的化学键: 5