1-[(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]-4-ethylpiperazine

• ChemBase编号: 790028
• 分子式: C18H33N5
• 平均质量: 319.48812
• 单一同位素质量: 319.27359608
• SMILES: n1c(n(nc1C1CCCC1)CCCC)CN1CCN(CC1)CC
• Canonical SMILES: CCCCn1nc(nc1CN1CCN(CC1)CC)C1CCCC1
• InChI: InChI=1S/C18H33N5/c1-3-5-10-23-17(15-22-13-11-21(4-2)12-14-22)19-18(20-23)16-8-6-7-9-16/h16H,3-15H2,1-2H3
• InChIKey: SOSLIRDRIHSFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]-4-ethylpiperazine
• IUPAC传统名: 1-[(2-butyl-5-cyclopentyl-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine
• 别名: 1-[(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7170268
• LogD (pH = 7.4): 2.5017736
• Log P: 3.2795565
• 摩尔折射率: 107.9031 cm^3
• 极化性: 37.15525 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.02
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7