2-methoxy-2-phenyl-N-{1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 319897
• 分子式: C22H24N4O3S
• 平均质量: 424.51596
• 单一同位素质量: 424.15691165
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2sccc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C22H24N4O3S/c1-29-20(16-6-3-2-4-7-16)21(27)24-19-9-12-23-26(19)17-10-13-25(14-11-17)22(28)18-8-5-15-30-18/h2-9,12,15,17,20H,10-11,13-14H2,1H3,(H,24,27)
• InChIKey: AXDMXXCVGCKUSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5111017
• LogD (pH = 7.4): 2.5111685
• Log P: 2.5111713
• 摩尔折射率: 127.1717 cm^3
• 极化性: 43.747807 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -5.81
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5