5-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-indazole-3-carboxamide

• ChemBase编号: 759674
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C18H20N4O3/c1-10-3-4-15-14(5-10)17(21-20-15)18(23)19-16-9-24-8-12(16)7-13-6-11(2)22-25-13/h3-6,12,16H,7-9H2,1-2H3,(H,19,23)(H,20,21)/t12-,16+/m1/s1
• InChIKey: NUFBBKJLDNQQSM-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-indazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-indazole-3-carboxamide
• 别名: 5-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.412314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.48877
• LogD (pH = 7.4): 1.4847295
• Log P: 1.4888276
• 摩尔折射率: 93.5049 cm^3
• 极化性: 35.767757 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.47
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 4