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

• ChemBase编号: 554921
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(Cc1cnccc1)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H22N4O2/c1-23(12-14-5-4-8-20-10-14)13-15-11-21-22-19(15)17-7-6-16(24-2)9-18(17)25-3/h4-11H,12-13H2,1-3H3,(H,21,22)
• InChIKey: ZQLBQTKVTNKNFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.021549638
• LogD (pH = 7.4): 1.7426451
• Log P: 2.4433603
• 摩尔折射率: 98.4344 cm^3
• 极化性: 38.87757 Å^3
• 极化表面积: 63.27 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: 1
• Log P: 1.6
• LOG S: -2.0
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5