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

• ChemBase编号: 437289
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc(nn1CCc1ccccc1)CCOC)CN1CC(=O)NCC1
• Canonical SMILES: COCCc1nn(c(n1)CN1CCNC(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C18H25N5O2/c1-25-12-8-16-20-17(13-22-11-9-19-18(24)14-22)23(21-16)10-7-15-5-3-2-4-6-15/h2-6H,7-14H2,1H3,(H,19,24)
• InChIKey: DRRLDUGJGIIDGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0256752
• LogD (pH = 7.4): 1.0390286
• Log P: 1.0392019
• 摩尔折射率: 107.9845 cm^3
• 极化性: 36.732857 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.08
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8