4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(pyridin-3-yl)morpholine

• ChemBase编号: 422658
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2cnccc2)OCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C16H18N4O2/c21-16(15-12-4-1-5-13(12)18-19-15)20-7-8-22-14(10-20)11-3-2-6-17-9-11/h2-3,6,9,14H,1,4-5,7-8,10H2,(H,18,19)
• InChIKey: QGXPELHTZCSEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(pyridin-3-yl)morpholine
• 别名: 3-[(2-pyridin-3-ylmorpholin-4-yl)carbonyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.924693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0249091
• LogD (pH = 7.4): 1.0803521
• Log P: 1.0811191
• 摩尔折射率: 82.3583 cm^3
• 极化性: 30.666798 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -0.94
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2