4-methoxy-N-{1-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 598067
• 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)c2c(cco2)C)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1occc1C
• InChI: InChI=1S/C22H24N4O4/c1-15-10-14-30-20(15)22(28)25-12-8-17(9-13-25)26-19(7-11-23-26)24-21(27)16-3-5-18(29-2)6-4-16/h3-7,10-11,14,17H,8-9,12-13H2,1-2H3,(H,24,27)
• InChIKey: VHEAZZQIXYNDTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8144455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.106083
• LogD (pH = 7.4): 2.1061523
• Log P: 2.1061532
• 摩尔折射率: 124.0363 cm^3
• 极化性: 41.84746 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: 1.42
• LOG S: -5.69
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 4