benzyl({3-[3-methyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]propyl})amine

• ChemBase编号: 789829
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(c(nc(n1)C)CCCNCc1ccccc1)c1c(cncc1)C
• Canonical SMILES: Cc1nc(n(n1)c1ccncc1C)CCCNCc1ccccc1
• InChI: InChI=1S/C19H23N5/c1-15-13-21-12-10-18(15)24-19(22-16(2)23-24)9-6-11-20-14-17-7-4-3-5-8-17/h3-5,7-8,10,12-13,20H,6,9,11,14H2,1-2H3
• InChIKey: RJGKLZHGYOLMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({3-[3-methyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]propyl})amine
• IUPAC传统名: benzyl({3-[5-methyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]propyl})amine
• 别名: N-benzyl-3-[3-methyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3401663
• LogD (pH = 7.4): 0.07520004
• Log P: 2.9841037
• 摩尔折射率: 97.7445 cm^3
• 极化性: 37.581055 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 2.63
• LOG S: -2.78
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7