3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one

• ChemBase编号: 758229
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c([nH]nc1CCC(=O)N1C(CN(c2c(OC)cccc2)CC1)C)N
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H24N6O2/c1-12-11-22(13-5-3-4-6-14(13)25-2)9-10-23(12)16(24)8-7-15-19-17(18)21-20-15/h3-6,12H,7-11H2,1-2H3,(H3,18,19,20,21)
• InChIKey: QWQCSFFTVGWBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
• 别名: 3-{3-[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]-3-oxopropyl}-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.454675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5366561
• LogD (pH = 7.4): 1.5331448
• Log P: 1.5691881
• 摩尔折射率: 97.6571 cm^3
• 极化性: 35.88221 Å^3
• 极化表面积: 100.37 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: 2
• Log P: 0.54
• LOG S: -2.17
• 极化表面积: 100.37 Å^2
• 可自由旋转的化学键: 5