4-[(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-2-one

• ChemBase编号: 446087
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(nn1C1CCCCC1)c1ccccc1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nc(nn1C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C19H25N5O/c25-18-14-23(12-11-20-18)13-17-21-19(15-7-3-1-4-8-15)22-24(17)16-9-5-2-6-10-16/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,20,25)
• InChIKey: SVZCEIGUXYJPCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(2-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-2-one
• 别名: 4-[(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.104113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5856044
• LogD (pH = 7.4): 2.6172726
• Log P: 2.6176918
• 摩尔折射率: 119.265 cm^3
• 极化性: 37.979465 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.8
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4