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

• ChemBase编号: 405679
• 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)N(Cc1cc(no1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnn2c1n(C)cc2)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C15H19N5O2/c1-10(2)13-7-11(22-17-13)9-19(4)15(21)12-8-16-20-6-5-18(3)14(12)20/h5-8,10H,9H2,1-4H3
• InChIKey: IYCGMBPVQQTKGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7672434
• LogD (pH = 7.4): 1.767246
• Log P: 1.7672461
• 摩尔折射率: 93.2481 cm^3
• 极化性: 30.342772 Å^3
• 极化表面积: 68.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.17
• 极化表面积: 68.57 Å^2
• 可自由旋转的化学键: 4