1-(2-chlorophenyl)-4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperazin-2-one

• ChemBase编号: 739520
• 分子式: C17H17ClN6O2
• 平均质量: 372.80888
• 单一同位素质量: 372.11015149
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(=O)N(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1Cl)Cc1cc(O)n2c(n1)nc(n2)C
• InChI: InChI=1S/C17H17ClN6O2/c1-11-19-17-20-12(8-15(25)24(17)21-11)9-22-6-7-23(16(26)10-22)14-5-3-2-4-13(14)18/h2-5,8,25H,6-7,9-10H2,1H3
• InChIKey: OVDVUALUUPUBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperazin-2-one
• 别名: 1-(2-chlorophenyl)-4-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 7.5987024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.927612
• LogD (pH = 7.4): 1.7291918
• Log P: 1.9343296
• 摩尔折射率: 107.7976 cm^3
• 极化性: 36.633293 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.81
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 3