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

• ChemBase编号: 848862
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1noc(n1)C1CCC1)C)C
• InChI: InChI=1S/C16H23N5O2/c1-4-6-12-9-13(21(3)18-12)16(22)20(2)10-14-17-15(23-19-14)11-7-5-8-11/h9,11H,4-8,10H2,1-3H3
• InChIKey: FQMRTQVZALYRSU-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,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-5-propylpyrazole-3-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0703485
• LogD (pH = 7.4): 2.070436
• Log P: 2.0704372
• 摩尔折射率: 98.7104 cm^3
• 极化性: 32.185997 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: 0.33
• LOG S: -3.11
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6