{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 755683
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(Cc1ncccc1C)C
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1ncccc1C)C)n1cccn1
• InChI: InChI=1S/C19H22N4O/c1-15-6-4-9-20-18(15)14-22(2)13-16-12-17(24-3)7-8-19(16)23-11-5-10-21-23/h4-12H,13-14H2,1-3H3
• InChIKey: LVNNYAHLOCXFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: 1-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.226148
• LogD (pH = 7.4): 2.7246766
• Log P: 2.9444838
• 摩尔折射率: 96.4003 cm^3
• 极化性: 37.44922 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -1.49
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6