N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 341310
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(n[nH]c2c1CCC2)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]c2c1CCC2
• InChI: InChI=1S/C16H20N4O3/c1-9-5-11(23-20-9)6-10-7-22-8-14(10)17-16(21)15-12-3-2-4-13(12)18-19-15/h5,10,14H,2-4,6-8H2,1H3,(H,17,21)(H,18,19)/t10-,14+/m1/s1
• InChIKey: AUUAHNMRZYVEIN-YGRLFVJLSA-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]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• 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
• Acid pKa: 13.0238495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.728298
• LogD (pH = 7.4): 0.72830635
• Log P: 0.7283075
• 摩尔折射率: 85.0487 cm^3
• 极化性: 31.217112 Å^3

Provided by Chembridge

• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.6