N-{1-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

• ChemBase编号: 460903
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2oc(cc2)OC)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C22H24N4O4/c1-15-5-3-4-6-17(15)21(27)24-19-9-12-23-26(19)16-10-13-25(14-11-16)22(28)18-7-8-20(29-2)30-18/h3-9,12,16H,10-11,13-14H2,1-2H3,(H,24,27)
• InChIKey: CSXXXKLUVKUZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide
• IUPAC传统名: N-{2-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• 别名: N-{1-[1-(5-methoxy-2-furoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.195374
• LogD (pH = 7.4): 2.1954434
• Log P: 2.1954443
• 摩尔折射率: 123.2896 cm^3
• 极化性: 41.853725 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -6.68
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 4