4-{[3-cyclopentyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 531204
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(nc(n1)C1CCCC1)c1cc(c(cc1)C)C)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nc(nn1c1ccc(c(c1)C)C)C1CCCC1
• InChI: InChI=1S/C20H27N5O/c1-14-7-8-17(11-15(14)2)25-18(12-24-10-9-21-19(26)13-24)22-20(23-25)16-5-3-4-6-16/h7-8,11,16H,3-6,9-10,12-13H2,1-2H3,(H,21,26)
• InChIKey: PTRBJQLOHPHDLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.834304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.267602
• LogD (pH = 7.4): 3.284496
• Log P: 3.2847161
• 摩尔折射率: 103.606 cm^3
• 极化性: 39.65943 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: 2.84
• LOG S: -4.2
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4