2-[(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile

• ChemBase编号: 658471
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2c(C#N)cccc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C21H28N6/c1-25(2)15-20-23-24-21(27(20)19-7-8-19)16-9-11-26(12-10-16)14-18-6-4-3-5-17(18)13-22/h3-6,16,19H,7-12,14-15H2,1-2H3
• InChIKey: VWQULQWZIXWAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile
• IUPAC传统名: 2-[(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile
• 别名: 2-[(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2662424
• LogD (pH = 7.4): 1.3823217
• Log P: 1.7883878
• 摩尔折射率: 109.7078 cm^3
• 极化性: 41.21998 Å^3
• 极化表面积: 60.98 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: 1.07
• LOG S: -2.03
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 6