{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 572324
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(ncc(c1)CN(Cc1nc(ccc1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1cccc(n1)C)C
• InChI: InChI=1S/C19H22N4O/c1-15-6-4-7-17(21-15)14-22(2)12-16-11-20-23(13-16)18-8-5-9-19(10-18)24-3/h4-11,13H,12,14H2,1-3H3
• InChIKey: FGVZGZIDYHPLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: 1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5161772
• LogD (pH = 7.4): 2.510111
• Log P: 2.5624325
• 摩尔折射率: 95.9506 cm^3
• 极化性: 37.452324 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: 2.33
• LOG S: -1.23
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6