methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 615777
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: n1c(onc1C)CN(Cc1cn(nc1)C(C)C)C
• Canonical SMILES: CN(Cc1onc(n1)C)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C12H19N5O/c1-9(2)17-7-11(5-13-17)6-16(4)8-12-14-10(3)15-18-12/h5,7,9H,6,8H2,1-4H3
• InChIKey: NYFMXJRHFOCKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(1-isopropylpyrazol-4-yl)methyl](methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 1-(1-isopropyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75725716
• LogD (pH = 7.4): 1.2221017
• Log P: 1.2328495
• 摩尔折射率: 81.8516 cm^3
• 极化性: 26.111694 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: 0.32
• LOG S: -1.59
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5