N-(1-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 385547
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2oc(cc2)c2ccc(cc2)OC)CC1)NC(=O)CC(C)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C25H30N4O4/c1-17(2)16-24(30)27-23-10-13-26-29(23)19-11-14-28(15-12-19)25(31)22-9-8-21(33-22)18-4-6-20(32-3)7-5-18/h4-10,13,17,19H,11-12,14-16H2,1-3H3,(H,27,30)
• InChIKey: KWPJLRGMORGDCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.737833
• LogD (pH = 7.4): 2.7379065
• Log P: 2.7379076
• 摩尔折射率: 137.1148 cm^3
• 极化性: 48.78942 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -7.21
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 5