{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)methylamine

• ChemBase编号: 540914
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(Cc1occc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(c(c1)C)C)Cc1ccco1
• InChI: InChI=1S/C18H21N3O/c1-13-6-7-15(9-14(13)2)18-16(10-19-20-18)11-21(3)12-17-5-4-8-22-17/h4-10H,11-12H2,1-3H3,(H,19,20)
• InChIKey: SORRFXBJBUEORJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)methylamine
• 别名: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-(2-furylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.508232
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6539271
• LogD (pH = 7.4): 3.4104297
• Log P: 4.0634646
• 摩尔折射率: 90.1382 cm^3
• 极化性: 35.156868 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -3.71
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5