{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 843184
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1n(cc(n1)CN(Cc1cn(nc1)c1cc(OC)ccc1)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H22N6O/c1-25(15-18-16-27(24-23-18)19-7-4-3-5-8-19)13-17-12-22-26(14-17)20-9-6-10-21(11-20)28-2/h3-12,14,16H,13,15H2,1-2H3
• InChIKey: FRCQZPXVXBPEDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7884617
• LogD (pH = 7.4): 3.3392832
• Log P: 3.3536775
• 摩尔折射率: 110.2347 cm^3
• 极化性: 42.780327 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.43
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7