2-methyl-N-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)propanamide

• ChemBase编号: 834198
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CNC(=O)C(C)C)CC1)c1cc(ccc1)C
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)21(27)22-13-19(26)25-9-7-16(8-10-25)20-18(12-23-24-20)17-6-4-5-15(3)11-17/h4-6,11-12,14,16H,7-10,13H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: HVRYRNYYXMLBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)propanamide
• IUPAC传统名: 2-methyl-N-(2-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)propanamide
• 别名: 2-methyl-N-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.023263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1333036
• LogD (pH = 7.4): 2.1333683
• Log P: 2.13337
• 摩尔折射率: 106.8691 cm^3
• 极化性: 41.79467 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.39
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5