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

• ChemBase编号: 484555
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(ncnn1CC)CN1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H25N5/c1-2-23-18(19-14-20-23)13-21-7-9-22(10-8-21)17-11-15-5-3-4-6-16(15)12-17/h3-6,14,17H,2,7-13H2,1H3
• InChIKey: FXETUSXFLBKSGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7901233
• LogD (pH = 7.4): 0.9685221
• Log P: 2.045867
• 摩尔折射率: 105.1513 cm^3
• 极化性: 35.625557 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: 1.84
• LOG S: -2.04
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4