{[1-tert-butyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 579885
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(nc(nn1C(C)(C)C)c1ncccc1)CN(Cc1ncccc1)C
• Canonical SMILES: CN(Cc1nc(nn1C(C)(C)C)c1ccccn1)Cc1ccccn1
• InChI: InChI=1S/C19H24N6/c1-19(2,3)25-17(14-24(4)13-15-9-5-7-11-20-15)22-18(23-25)16-10-6-8-12-21-16/h5-12H,13-14H2,1-4H3
• InChIKey: LQYFWVRIMXQFNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-tert-butyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2-tert-butyl-5-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(1-tert-butyl-3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-N-methyl-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.615539
• LogD (pH = 7.4): 2.8427837
• Log P: 2.846612
• 摩尔折射率: 120.6265 cm^3
• 极化性: 38.684227 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -1.53
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6