[(4-ethylphenyl)methyl](methyl){2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

• ChemBase编号: 562061
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nnn(c1)CCN(Cc1ccc(cc1)CC)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCc1ccc(cc1)CN(CCn1nnc(c1)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C20H30N6O/c1-4-17-5-7-18(8-6-17)15-24(3)11-14-26-16-19(21-22-26)20(27)25-12-9-23(2)10-13-25/h5-8,16H,4,9-15H2,1-3H3
• InChIKey: GOQMEVHARDBESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethylphenyl)methyl](methyl){2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC传统名: [(4-ethylphenyl)methyl](methyl){2-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: (4-ethylbenzyl)methyl(2-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7101052
• LogD (pH = 7.4): 1.135109
• Log P: 2.2523
• 摩尔折射率: 120.1422 cm^3
• 极化性: 41.11705 Å^3
• 极化表面积: 57.5 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: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -1.33
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6