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

• ChemBase编号: 524220
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: n1c(n[nH]c1CCC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1)Cl
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C17H20ClN5O2/c1-12-2-4-13(5-3-12)10-22-8-9-23(11-16(22)25)15(24)7-6-14-19-17(18)21-20-14/h2-5H,6-11H2,1H3,(H,19,20,21)
• InChIKey: UABZUXNRADJNFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.375558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2719955
• LogD (pH = 7.4): 1.2300092
• Log P: 1.2725599
• 摩尔折射率: 96.7527 cm^3
• 极化性: 36.103672 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: 1.5
• LOG S: -3.12
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5