4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 680372
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)CN(C(=O)CCc2n(cnn2)C)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)CCc1nncn1C
• InChI: InChI=1S/C18H23N5O2/c1-14-3-5-15(6-4-14)11-22-9-10-23(12-18(22)25)17(24)8-7-16-20-19-13-21(16)2/h3-6,13H,7-12H2,1-2H3
• InChIKey: FOAMBHUOSPZMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416956
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10907431
• LogD (pH = 7.4): -0.1089026
• Log P: -0.10890042
• 摩尔折射率: 96.4603 cm^3
• 极化性: 35.820705 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.0
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5