2-methoxy-N-{1-[3-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide

• ChemBase编号: 534707
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: n1(ncc(c1)NC(=O)COC)c1cc(C(=O)N2CC=C(CC2)c2ccccc2)ccc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1cccc(c1)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C24H24N4O3/c1-31-17-23(29)26-21-15-25-28(16-21)22-9-5-8-20(14-22)24(30)27-12-10-19(11-13-27)18-6-3-2-4-7-18/h2-10,14-16H,11-13,17H2,1H3,(H,26,29)
• InChIKey: RXQQEPFLAHOLOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[3-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide
• IUPAC传统名: 2-methoxy-N-{1-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]pyrazol-4-yl}acetamide
• 别名: 2-methoxy-N-(1-{3-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.090944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5808861
• LogD (pH = 7.4): 2.580812
• Log P: 2.5808961
• 摩尔折射率: 122.0895 cm^3
• 极化性: 45.55552 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: 2.61
• LOG S: -6.0
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5