1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 742317
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(ncnn1CC)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H27N5/c1-2-24-19(20-15-21-24)14-22-9-11-23(12-10-22)18-8-7-16-5-3-4-6-17(16)13-18/h3-6,15,18H,2,7-14H2,1H3
• InChIKey: GCWURWYMWHFFRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4629531
• LogD (pH = 7.4): 1.2684493
• Log P: 2.4904356
• 摩尔折射率: 109.7523 cm^3
• 极化性: 37.470493 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 2.15
• LOG S: -2.4
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4