N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 661607
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(C(=O)N(Cc2nc(on2)C2CCC2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(Cc1noc(n1)C1CCC1)C)C
• InChI: InChI=1S/C16H23N5O2/c1-4-8-21-9-13(11(2)18-21)16(22)20(3)10-14-17-15(23-19-14)12-6-5-7-12/h9,12H,4-8,10H2,1-3H3
• InChIKey: GQUCFYJBOZIEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,3-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.96846
• LogD (pH = 7.4): 1.968592
• Log P: 1.9685937
• 摩尔折射率: 98.8776 cm^3
• 极化性: 32.184795 Å^3
• 极化表面积: 77.05 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: 0.95
• LOG S: -2.33
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6