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

• ChemBase编号: 486757
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1c(n(nc1C1CCOCC1)CC)CN1CC(=O)NCC1
• Canonical SMILES: CCn1nc(nc1CN1CCNC(=O)C1)C1CCOCC1
• InChI: InChI=1S/C14H23N5O2/c1-2-19-12(9-18-6-5-15-13(20)10-18)16-14(17-19)11-3-7-21-8-4-11/h11H,2-10H2,1H3,(H,15,20)
• InChIKey: LWGSXVNKLBQGTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28092685
• LogD (pH = 7.4): -0.26827705
• Log P: -0.26811314
• 摩尔折射率: 90.9634 cm^3
• 极化性: 30.206367 Å^3
• 极化表面积: 72.28 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: 1
• Log P: -1.07
• LOG S: -1.74
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4