N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 348582
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(n[nH]c2c1CCCC2)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]c2c1CCCC2
• InChI: InChI=1S/C17H22N4O3/c1-10-6-12(24-21-10)7-11-8-23-9-15(11)18-17(22)16-13-4-2-3-5-14(13)19-20-16/h6,11,15H,2-5,7-9H2,1H3,(H,18,22)(H,19,20)/t11-,15+/m1/s1
• InChIKey: VKSHVXDTFXCWRU-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.037544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1728667
• LogD (pH = 7.4): 1.172875
• Log P: 1.1728761
• 摩尔折射率: 89.6497 cm^3
• 极化性: 33.04551 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: 0.32
• LOG S: -3.19
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 4