{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 430352
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN(CCn1c(ncc1)C)C
• Canonical SMILES: CN(Cc1c(C)cc(cc1n1cccn1)C)CCn1ccnc1C
• InChI: InChI=1S/C19H25N5/c1-15-12-16(2)18(19(13-15)24-8-5-6-21-24)14-22(4)10-11-23-9-7-20-17(23)3/h5-9,12-13H,10-11,14H2,1-4H3
• InChIKey: UPCIPBIBXYOXIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: {[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}(methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: N-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8535803
• LogD (pH = 7.4): 1.3815463
• Log P: 3.0572956
• 摩尔折射率: 99.426 cm^3
• 极化性: 37.940235 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.98
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6