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

• ChemBase编号: 721210
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: n1(c(nnc1C1CCN(c2c(C#N)cccn2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C20H28N8/c1-25-10-12-27(13-11-25)15-18-23-24-20(26(18)2)16-5-8-28(9-6-16)19-17(14-21)4-3-7-22-19/h3-4,7,16H,5-6,8-13,15H2,1-2H3
• InChIKey: RRFWVHIEOPKQAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.6009797
• LogD (pH = 7.4): 0.13908017
• Log P: 0.71337503
• 摩尔折射率: 112.5892 cm^3
• 极化性: 41.468292 Å^3
• 极化表面积: 77.11 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: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.56
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4