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

• ChemBase编号: 559265
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n1(nc(cc1C)C)c1cc(CN(CCCc2n(ccn2)C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)n1nc(cc1C)C)CCCc1nccn1C
• InChI: InChI=1S/C20H27N5/c1-16-13-17(2)25(22-16)19-8-5-7-18(14-19)15-23(3)11-6-9-20-21-10-12-24(20)4/h5,7-8,10,12-14H,6,9,11,15H2,1-4H3
• InChIKey: ZCQRAIYEZATYNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-[3-(3,5-dimethyl-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): -1.5357909
• LogD (pH = 7.4): 0.3586744
• Log P: 2.7599123
• 摩尔折射率: 103.9491 cm^3
• 极化性: 39.78045 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