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

• ChemBase编号: 699307
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1cc(c(cc1C)C)Cn1ncnc1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1cc(Cn2ncnc2)c(cc1C)C
• InChI: InChI=1S/C22H32N6/c1-7-26(13-22-18(5)25-28(8-2)19(22)6)11-20-10-21(17(4)9-16(20)3)12-27-15-23-14-24-27/h9-10,14-15H,7-8,11-13H2,1-6H3
• InChIKey: SITOPFKTOLNNJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(ethyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}(ethyl)[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: N-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7585787
• LogD (pH = 7.4): 2.5160847
• Log P: 3.6041794
• 摩尔折射率: 140.1276 cm^3
• 极化性: 43.554703 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.06
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8