[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 446266
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1c(noc1C1CCC1)CN(Cc1c(nn(c1)CCC)C)C
• Canonical SMILES: CCCn1cc(c(n1)C)CN(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C16H25N5O/c1-4-8-21-10-14(12(2)18-21)9-20(3)11-15-17-16(22-19-15)13-6-5-7-13/h10,13H,4-9,11H2,1-3H3
• InChIKey: PKIJJYLQDHKALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)[(3-methyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: 1-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[(3-methyl-1-propyl-1H-pyrazol-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): 2.4901266
• LogD (pH = 7.4): 2.6492708
• Log P: 2.6517282
• 摩尔折射率: 98.5485 cm^3
• 极化性: 32.65761 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.32
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7