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

• ChemBase编号: 532348
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(Cc1occc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(Cc1ccco1)C
• InChI: InChI=1S/C19H23N3O4/c1-22(12-15-6-5-7-26-15)11-14-10-20-21-18(14)13-8-16(23-2)19(25-4)17(9-13)24-3/h5-10H,11-12H2,1-4H3,(H,20,21)
• InChIKey: JOPDSLNNVNEKCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)(methyl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: (furan-2-ylmethyl)(methyl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: (2-furylmethyl)methyl{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 14.443783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15466043
• LogD (pH = 7.4): 1.9110678
• Log P: 2.5636082
• 摩尔折射率: 99.4454 cm^3
• 极化性: 39.140594 Å^3
• 极化表面积: 72.75 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.67
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 5