N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 615897
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CC(c1onc(c1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C)C
• InChI: InChI=1S/C16H24N4O2/c1-10(2)13-8-12(19-22-13)15(21)20(6)9-11-7-14(18-17-11)16(3,4)5/h7-8,10H,9H2,1-6H3,(H,17,18)
• InChIKey: NPPBATSTIOKUAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-5-isopropyl-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-isopropyl-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.413256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.987693
• LogD (pH = 7.4): 2.988248
• Log P: 2.9882553
• 摩尔折射率: 86.6165 cm^3
• 极化性: 31.992428 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.44
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5