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

• ChemBase编号: 582777
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(Cc1c[nH]nc1c1ccc(cc1OC)OC)Cc1ccco1
• InChI: InChI=1S/C20H21N3O3/c1-4-9-23(14-17-6-5-10-26-17)13-15-12-21-22-20(15)18-8-7-16(24-2)11-19(18)25-3/h1,5-8,10-12H,9,13-14H2,2-3H3,(H,21,22)
• InChIKey: YPJRDXKVANLBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)prop-2-yn-1-ylamine
• 别名: N-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-(2-furylmethyl)-2-propyn-1-amine

理论计算性质

JChem

• 极化表面积: 63.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.310343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3148335
• LogD (pH = 7.4): 2.7626634
• Log P: 2.9493625
• 摩尔折射率: 100.5624 cm^3
• 极化性: 39.212147 Å^3

Provided by Chembridge

• 极化表面积: 63.52 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -2.1