N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 565787
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1cc(no1)c1ncccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C16H15N5O2/c22-16(15-11-4-3-6-12(11)19-20-15)18-9-10-8-14(21-23-10)13-5-1-2-7-17-13/h1-2,5,7-8H,3-4,6,9H2,(H,18,22)(H,19,20)
• InChIKey: MSMZMTRVCNVTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.993395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7196362
• LogD (pH = 7.4): 1.7196476
• Log P: 1.719649
• 摩尔折射率: 84.4286 cm^3
• 极化性: 32.109806 Å^3
• 极化表面积: 96.7 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: 1.31
• LOG S: -4.95
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4