1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(4H-1,2,4-triazol-3-ylmethyl)piperazine

• ChemBase编号: 779508
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: C(=O)(C1(c2ccc(cc2)Cl)CCC1)N1CCN(Cc2nnc[nH]2)CC1
• Canonical SMILES: O=C(C1(CCC1)c1ccc(cc1)Cl)N1CCN(CC1)Cc1[nH]cnn1
• InChI: InChI=1S/C18H22ClN5O/c19-15-4-2-14(3-5-15)18(6-1-7-18)17(25)24-10-8-23(9-11-24)12-16-20-13-21-22-16/h2-5,13H,1,6-12H2,(H,20,21,22)
• InChIKey: QLEYGWFQJCGBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(4H-1,2,4-triazol-3-ylmethyl)piperazine
• IUPAC传统名: 1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(4H-1,2,4-triazol-3-ylmethyl)piperazine
• 别名: 1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-4-(4H-1,2,4-triazol-3-ylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.612834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4482238
• LogD (pH = 7.4): 1.4976203
• Log P: 1.5011292
• 摩尔折射率: 98.821 cm^3
• 极化性: 37.42816 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.78
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4