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

• ChemBase编号: 422644
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: n1cnn(c1)Cc1cc(CN(C(Cc2nccc(c2)C)C)C)c(cc1C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C22H29N5/c1-16-6-7-24-22(8-16)10-19(4)26(5)12-20-11-21(18(3)9-17(20)2)13-27-15-23-14-25-27/h6-9,11,14-15,19H,10,12-13H2,1-5H3
• InChIKey: JXDAOAGHECKAOS-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}(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-N-methyl-1-(4-methylpyridin-2-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75650054
• LogD (pH = 7.4): 2.1261206
• Log P: 4.1625805
• 摩尔折射率: 123.4661 cm^3
• 极化性: 42.265762 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.66
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7