{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 546502
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(n2nccc2)c(cc(c1)C)C)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C)Cc1cc(C)cc(c1n1cccn1)C
• InChI: InChI=1S/C20H27N5/c1-14-10-15(2)20(25-9-7-8-21-25)18(11-14)12-23(5)13-19-16(3)22-24(6)17(19)4/h7-11H,12-13H2,1-6H3
• InChIKey: WZDABTMDQVELEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}(methyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: 1-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.87029165
• LogD (pH = 7.4): 2.6447444
• Log P: 3.5105686
• 摩尔折射率: 116.302 cm^3
• 极化性: 39.68984 Å^3
• 极化表面积: 38.88 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: 3.53
• LOG S: -3.67
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5