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

• ChemBase编号: 491443
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n(nc(n1)CCOC)Cc1ccc(cc1)C)CC1C(=O)NCCN1CC
• Canonical SMILES: COCCc1nn(c(n1)CC1N(CC)CCNC1=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H29N5O2/c1-4-24-11-10-21-20(26)17(24)13-19-22-18(9-12-27-3)23-25(19)14-16-7-5-15(2)6-8-16/h5-8,17H,4,9-14H2,1-3H3,(H,21,26)
• InChIKey: PTVGNRHVTJVEFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.88301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4219663
• LogD (pH = 7.4): 1.9659102
• Log P: 1.9799854
• 摩尔折射率: 117.464 cm^3
• 极化性: 40.409332 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: 0.78
• LOG S: -2.58
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8