N-{1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 650055
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(cc(o2)C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1oc(cc1C)C
• InChI: InChI=1S/C20H26N4O4/c1-13-11-14(2)28-18(13)20(26)23-8-4-16(5-9-23)24-17(3-7-21-24)22-19(25)15-6-10-27-12-15/h3,7,11,15-16H,4-6,8-10,12H2,1-2H3,(H,22,25)
• InChIKey: RREJTKCEOMBEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(3,5-dimethyl-2-furoyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74148214
• LogD (pH = 7.4): 0.74155474
• Log P: 0.7415561
• 摩尔折射率: 116.048 cm^3
• 极化性: 38.894142 Å^3
• 极化表面积: 89.6 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: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -5.39
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 4