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

• ChemBase编号: 315436
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(Cc1n[nH]c(c1)C)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C18H23N5O2/c1-12-7-14(21-20-12)11-23(2)10-13-9-19-22-18(13)16-6-5-15(24-3)8-17(16)25-4/h5-9H,10-11H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: BDELJTWMPVWYEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.088294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69838774
• LogD (pH = 7.4): 2.088931
• Log P: 2.2462502
• 摩尔折射率: 98.9062 cm^3
• 极化性: 38.33298 Å^3
• 极化表面积: 79.06 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: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.62
• 极化表面积: 79.06 Å^2
• 可自由旋转的化学键: 5