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

• ChemBase编号: 619481
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(Cc1onc(c1)C)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C18H22N4O3/c1-12-7-15(25-21-12)11-22(2)10-13-9-19-20-18(13)16-6-5-14(23-3)8-17(16)24-4/h5-9H,10-11H2,1-4H3,(H,19,20)
• InChIKey: WJURLOKNNLPGQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11345999
• LogD (pH = 7.4): 1.7388663
• Log P: 2.0769496
• 摩尔折射率: 96.5023 cm^3
• 极化性: 37.502083 Å^3
• 极化表面积: 76.41 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: 1
• Log P: 1.35
• LOG S: -2.48
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 5