2-[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 664718
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)CNC(=O)c1nonc1C
• Canonical SMILES: CCC(n1ncc(c1NC(=O)CNC(=O)c1nonc1C)C)CC
• InChI: InChI=1S/C15H22N6O3/c1-5-11(6-2)21-14(9(3)7-17-21)18-12(22)8-16-15(23)13-10(4)19-24-20-13/h7,11H,5-6,8H2,1-4H3,(H,16,23)(H,18,22)
• InChIKey: WFXCUONELNKJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• 别名: N-(2-{[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]amino}-2-oxoethyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.667857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9148524
• LogD (pH = 7.4): 0.91489184
• Log P: 0.91491336
• 摩尔折射率: 100.3984 cm^3
• 极化性: 32.36394 Å^3
• 极化表面积: 114.94 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: 6
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.74
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 7