{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[2-(oxan-2-yl)ethyl]amine

• ChemBase编号: 656423
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(c[nH]n1)CNCCC1OCCCC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CNCCC1CCCCO1
• InChI: InChI=1S/C19H27N3O/c1-14-6-7-16(11-15(14)2)19-17(13-21-22-19)12-20-9-8-18-5-3-4-10-23-18/h6-7,11,13,18,20H,3-5,8-10,12H2,1-2H3,(H,21,22)
• InChIKey: LTBNPQGZKXSUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[2-(oxan-2-yl)ethyl]amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[2-(oxan-2-yl)ethyl]amine
• 别名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-(tetrahydro-2H-pyran-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.510473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6301708
• LogD (pH = 7.4): 1.6313125
• Log P: 3.8188145
• 摩尔折射率: 95.5611 cm^3
• 极化性: 37.878223 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.65
• LOG S: -3.75
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6