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

• ChemBase编号: 708274
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: n1c(n[nH]c1CCC(=O)N1C(CN(c2ccc(cc2)OC)CC1)C)Cl
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C17H22ClN5O2/c1-12-11-22(13-3-5-14(25-2)6-4-13)9-10-23(12)16(24)8-7-15-19-17(18)21-20-15/h3-6,12H,7-11H2,1-2H3,(H,19,20,21)
• InChIKey: XNXAQOVTXUFOCB-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-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
• 别名: 1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(4-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• Acid pKa: 8.375585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0648382
• LogD (pH = 7.4): 2.0421395
• Log P: 2.0849411
• 摩尔折射率: 98.7983 cm^3
• 极化性: 36.778885 Å^3
• 极化表面积: 74.35 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: 1.85
• LOG S: -3.43
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5