{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase编号: 625418
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(CCc1c([nH]nc1C)C)C
• Canonical SMILES: COc1ccc(c(c1)OC)c1n[nH]cc1CN(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H27N5O2/c1-13-17(14(2)23-22-13)8-9-25(3)12-15-11-21-24-20(15)18-7-6-16(26-4)10-19(18)27-5/h6-7,10-11H,8-9,12H2,1-5H3,(H,21,24)(H,22,23)
• InChIKey: MWJVCDAGNHNXRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: {[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: N-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 14.3062525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67016554
• LogD (pH = 7.4): 0.86776996
• Log P: 2.5848095
• 摩尔折射率: 108.7749 cm^3
• 极化性: 41.862156 Å^3
• 极化表面积: 79.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.96
• 极化表面积: 79.06 Å^2
• 可自由旋转的化学键: 6