2-(4-{[1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 482173
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c(n(nc1C1COCC1)CC)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: CCn1nc(nc1CN1CCN(CC1)c1ncccn1)C1COCC1
• InChI: InChI=1S/C17H25N7O/c1-2-24-15(20-16(21-24)14-4-11-25-13-14)12-22-7-9-23(10-8-22)17-18-5-3-6-19-17/h3,5-6,14H,2,4,7-13H2,1H3
• InChIKey: IFIMYFNDMAKHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[1-ethyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.89720786
• LogD (pH = 7.4): 1.1362151
• Log P: 1.1402967
• 摩尔折射率: 108.5328 cm^3
• 极化性: 36.07922 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.7
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5