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

• ChemBase编号: 487945
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: n1c(n[nH]c1CCC(=O)N1C(CN(c2c(C)cccc2)CC1)C)Cl
• Canonical SMILES: CC1CN(CCN1C(=O)CCc1[nH]nc(n1)Cl)c1ccccc1C
• InChI: InChI=1S/C17H22ClN5O/c1-12-5-3-4-6-14(12)22-9-10-23(13(2)11-22)16(24)8-7-15-19-17(18)21-20-15/h3-6,13H,7-11H2,1-2H3,(H,19,20,21)
• InChIKey: XWDYZYMHISWKGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.375569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.746979
• LogD (pH = 7.4): 2.7133753
• Log P: 2.7560337
• 摩尔折射率: 97.3763 cm^3
• 极化性: 35.999756 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.87
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4