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

• ChemBase编号: 436314
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)CN(C(=O)CCn2ncnc2)CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)CCn1cncn1
• InChI: InChI=1S/C17H21N5O2/c1-14-3-2-4-15(9-14)10-20-7-8-21(11-17(20)24)16(23)5-6-22-13-18-12-19-22/h2-4,9,12-13H,5-8,10-11H2,1H3
• InChIKey: YTPYIFOXYKAIAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416925
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2545112
• LogD (pH = 7.4): 0.25475112
• Log P: 0.2547542
• 摩尔折射率: 101.9201 cm^3
• 极化性: 34.055225 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: 0.11
• LOG S: -2.99
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5