2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-6-methylpyridine-3-carbonitrile

• ChemBase编号: 568772
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: n1(c(nnc1C1CCN(c2c(C#N)ccc(n2)C)CC1)CN(C)C)CC
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)c1nnc(n1CC)CN(C)C)C
• InChI: InChI=1S/C19H27N7/c1-5-26-17(13-24(3)4)22-23-19(26)15-8-10-25(11-9-15)18-16(12-20)7-6-14(2)21-18/h6-7,15H,5,8-11,13H2,1-4H3
• InChIKey: DICHUTUZNWXNHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-6-methylpyridine-3-carbonitrile
• 别名: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.25261164
• LogD (pH = 7.4): 1.2954541
• Log P: 1.3544337
• 摩尔折射率: 105.8792 cm^3
• 极化性: 38.75002 Å^3
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.5
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 5