1-[2-(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-4-methylpiperazine

• ChemBase编号: 448970
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: n1c(nn(c1CCN1CCN(CC1)C)CCCC)C1CC1
• Canonical SMILES: CCCCn1nc(nc1CCN1CCN(CC1)C)C1CC1
• InChI: InChI=1S/C16H29N5/c1-3-4-8-21-15(17-16(18-21)14-5-6-14)7-9-20-12-10-19(2)11-13-20/h14H,3-13H2,1-2H3
• InChIKey: GYHHXGQGOARLJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-4-methylpiperazine
• IUPAC传统名: 1-[2-(2-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylpiperazine
• 别名: 1-[2-(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4433642
• LogD (pH = 7.4): 1.348888
• Log P: 2.2800744
• 摩尔折射率: 98.6519 cm^3
• 极化性: 33.390823 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: 0.7
• LOG S: -0.92
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7