3-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 717336
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C23H32N4O3/c1-5-19-16(3)22(26-25-19)23(29)27-12-6-7-17(14-27)8-11-21(28)24-20-10-9-18(30-4)13-15(20)2/h9-10,13,17H,5-8,11-12,14H2,1-4H3,(H,24,28)(H,25,26)
• InChIKey: FMQZJHKPGUVOHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.710859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4149234
• LogD (pH = 7.4): 3.4150152
• Log P: 3.4150374
• 摩尔折射率: 120.017 cm^3
• 极化性: 44.43149 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -6.0
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5