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

• ChemBase编号: 433774
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: n1(c(nnc1C1CCN(c2nccc(C#N)c2)CC1)CN(C)C)CC
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C18H25N7/c1-4-25-17(13-23(2)3)21-22-18(25)15-6-9-24(10-7-15)16-11-14(12-19)5-8-20-16/h5,8,11,15H,4,6-7,9-10,13H2,1-3H3
• InChIKey: IJBBPHBTDDNWIF-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)pyridine-4-carbonitrile
• IUPAC传统名: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-4-carbonitrile
• 别名: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)isonicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.12592573
• LogD (pH = 7.4): 1.1641432
• Log P: 1.2230635
• 摩尔折射率: 101.2877 cm^3
• 极化性: 36.984077 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: 0.97
• LOG S: -1.76
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 5