1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-1,2,4-triazole-5-carbonyl)piperazine

• ChemBase编号: 709159
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)ncn[nH]1
• Canonical SMILES: O=C(c1ncn[nH]1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H21N5O/c23-17(16-18-12-19-20-16)22-9-7-21(8-10-22)15-6-5-13-3-1-2-4-14(13)11-15/h1-4,12,15H,5-11H2,(H,18,19,20)
• InChIKey: REKVAJLMPDVRQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-1,2,4-triazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(2H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-1,2,4-triazol-5-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 5.9857073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3141952
• LogD (pH = 7.4): 0.20607466
• Log P: 0.21791668
• 摩尔折射率: 90.267 cm^3
• 极化性: 33.34624 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.24
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2