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

• ChemBase编号: 863868
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(c(c1)C)C)Cc1ccncc1
• InChI: InChI=1S/C20H24N4/c1-4-24(13-17-7-9-21-10-8-17)14-19-12-22-23-20(19)18-6-5-15(2)16(3)11-18/h5-12H,4,13-14H2,1-3H3,(H,22,23)
• InChIKey: DVTLZJQEHHFFSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3358512
• LogD (pH = 7.4): 3.0999978
• Log P: 4.1423535
• 摩尔折射率: 100.339 cm^3
• 极化性: 39.282246 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -2.79
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5