methyl[(2-methyl-1,3-oxazol-4-yl)methyl]{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 580428
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1nc(oc1)C)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1coc(n1)C
• InChI: InChI=1S/C12H19N5O/c1-9(2)17-8-13-15-12(17)6-16(4)5-11-7-18-10(3)14-11/h7-9H,5-6H2,1-4H3
• InChIKey: IARADYINSZHQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,3-oxazol-4-yl)methyl]{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)[(2-methyl-1,3-oxazol-4-yl)methyl]amine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27982554
• LogD (pH = 7.4): -0.22391392
• Log P: -0.22315247
• 摩尔折射率: 70.4033 cm^3
• 极化性: 26.111738 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -1.57
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5