3-cyclopropyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 789337
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C15H20N4O2/c1-9(2)5-11-6-12(21-19-11)8-16-15(20)14-7-13(17-18-14)10-3-4-10/h6-7,9-10H,3-5,8H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: GYIFAWIRUKLMOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[(3-isobutylisoxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.709941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7553059
• LogD (pH = 7.4): 1.7533557
• Log P: 1.7554271
• 摩尔折射率: 79.8888 cm^3
• 极化性: 29.437284 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 2.55
• LOG S: -3.48
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6