1-({5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine

• ChemBase编号: 368128
• 分子式: C12H18ClN7O
• 平均质量: 311.77062
• 单一同位素质量: 311.12613591
• SMILES: n1c(n[nH]c1CCc1nc(no1)CN1CCN(CC1)C)Cl
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C12H18ClN7O/c1-19-4-6-20(7-5-19)8-10-14-11(21-18-10)3-2-9-15-12(13)17-16-9/h2-8H2,1H3,(H,15,16,17)
• InChIKey: XXMUKXNPWIWDNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({5-[2-(5-chloro-2H-1,2,4-triazol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 8.888355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2699347
• LogD (pH = 7.4): 0.41323057
• Log P: 0.65824485
• 摩尔折射率: 82.3267 cm^3
• 极化性: 29.97942 Å^3
• 极化表面积: 86.97 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: 7
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.81
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 5