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

• ChemBase编号: 720286
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: n1(c(nnc1C1CCN(c2nc(C#N)ccc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H22N8/c1-14-21-8-11-27(14)13-18-23-24-19(25(18)2)15-6-9-26(10-7-15)17-5-3-4-16(12-20)22-17/h3-5,8,11,15H,6-7,9-10,13H2,1-2H3
• InChIKey: YPMUXVCQIGCZGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.25728276
• LogD (pH = 7.4): 1.0411361
• Log P: 1.2634529
• 摩尔折射率: 104.5292 cm^3
• 极化性: 38.04756 Å^3
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.42
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 4