{[2-(furan-2-yl)phenyl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 317878
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(cn(nc1)C)CN(Cc1c(c2occc2)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1c1ccco1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H19N3O/c1-19(11-14-10-18-20(2)12-14)13-15-6-3-4-7-16(15)17-8-5-9-21-17/h3-10,12H,11,13H2,1-2H3
• InChIKey: WPIYSNIJXSKPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)phenyl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(furan-2-yl)phenyl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-(2-furyl)phenyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.100248404
• LogD (pH = 7.4): 1.8739089
• Log P: 2.7744477
• 摩尔折射率: 95.6438 cm^3
• 极化性: 33.392914 Å^3
• 极化表面积: 34.2 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: 0
• Log P: 2.87
• LOG S: -2.69
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5