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

• ChemBase编号: 588712
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)C4COCC4)ccn3)CC2)c(oc(c1)C)C
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H26N4O4/c1-13-11-17(14(2)28-13)20(26)23-8-4-16(5-9-23)24-18(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: XTIAPPIJMQVZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(2,5-dimethyl-3-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): 0.5076209
• LogD (pH = 7.4): 0.5076935
• Log P: 0.5076949
• 摩尔折射率: 116.279 cm^3
• 极化性: 38.893116 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: -5.02
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 4