[(5-cyclopropyl-1,2-oxazol-3-yl)methyl][(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine

• ChemBase编号: 740599
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(ncnn1CC)CN(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CCn1ncnc1CN(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C13H19N5O/c1-3-18-13(14-9-15-18)8-17(2)7-11-6-12(19-16-11)10-4-5-10/h6,9-10H,3-5,7-8H2,1-2H3
• InChIKey: XCOOTGVWEPPWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl][(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl][(2-ethyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-(5-cyclopropylisoxazol-3-yl)-N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8305615
• LogD (pH = 7.4): 0.87912285
• Log P: 0.87977844
• 摩尔折射率: 84.6293 cm^3
• 极化性: 27.221048 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -0.88
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6