5-cyclopropyl-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 335008
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1c(C2CC2)onc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1cnoc1C1CC1)C)CC
• InChI: InChI=1S/C16H22N4O2/c1-4-12(5-2)20-14(8-10(3)19-20)18-16(21)13-9-17-22-15(13)11-6-7-11/h8-9,11-12H,4-7H2,1-3H3,(H,18,21)
• InChIKey: OFWMQRXTVNDUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-1,2-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.287962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5193913
• LogD (pH = 7.4): 2.519895
• Log P: 2.5199556
• 摩尔折射率: 96.3402 cm^3
• 极化性: 31.375038 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.96
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6