1-methyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 449076
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1cnn2c1n(C)cc2)C
• InChI: InChI=1S/C15H19N5O2/c1-10(2)6-12-7-11(18-22-12)8-16-14(21)13-9-17-20-5-4-19(3)15(13)20/h4-5,7,9-10H,6,8H2,1-3H3,(H,16,21)
• InChIKey: UDZLFKPDOBSNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.97989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7838187
• LogD (pH = 7.4): 1.783819
• Log P: 1.7838199
• 摩尔折射率: 92.9821 cm^3
• 极化性: 30.34519 Å^3
• 极化表面积: 77.36 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: 1.54
• LOG S: -2.71
• 极化表面积: 77.36 Å^2
• 可自由旋转的化学键: 5