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

• ChemBase编号: 790366
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1cc(C)cc(c1n1cccn1)C)CCCc1nccn1C
• InChI: InChI=1S/C20H27N5/c1-16-13-17(2)20(25-11-6-8-22-25)18(14-16)15-23(3)10-5-7-19-21-9-12-24(19)4/h6,8-9,11-14H,5,7,10,15H2,1-4H3
• InChIKey: DNFJPXBKQRPSIY-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)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: {[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}(methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]-N-methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.81557596
• LogD (pH = 7.4): 1.1529083
• Log P: 3.4558234
• 摩尔折射率: 104.2903 cm^3
• 极化性: 39.78356 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.19
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7