1-[(3,5-dimethylphenyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one

• ChemBase编号: 639590
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H25N5O2/c1-13-8-14(2)10-16(9-13)11-23-6-7-24(12-19(23)26)18(25)5-4-17-20-15(3)21-22-17/h8-10H,4-7,11-12H2,1-3H3,(H,20,21,22)
• InChIKey: AENDUEDNSANLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5866426
• LogD (pH = 7.4): 1.5796674
• Log P: 1.5874392
• 摩尔折射率: 100.9197 cm^3
• 极化性: 37.574154 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 0.95
• LOG S: -2.6
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5