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

• ChemBase编号: 397222
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(cc1OC)OC)Cc1ccncc1
• InChI: InChI=1S/C20H24N4O2/c1-4-24(13-15-7-9-21-10-8-15)14-16-12-22-23-20(16)18-6-5-17(25-2)11-19(18)26-3/h5-12H,4,13-14H2,1-3H3,(H,22,23)
• InChIKey: JWOKXQJANJOZSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.002307027
• LogD (pH = 7.4): 1.7623588
• Log P: 2.8001683
• 摩尔折射率: 103.183 cm^3
• 极化性: 40.72245 Å^3
• 极化表面积: 63.27 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: 1
• Log P: 2.13
• LOG S: -1.61
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5