(2S)-2-methoxy-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase编号: 629768
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)[C@H](c1ccccc1)OC
• Canonical SMILES: CO[C@H](C(=O)Nc1cc(nn1Cc1cccc(c1)C)C)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-15-8-7-9-17(12-15)14-24-19(13-16(2)23-24)22-21(25)20(26-3)18-10-5-4-6-11-18/h4-13,20H,14H2,1-3H3,(H,22,25)/t20-/m0/s1
• InChIKey: BRXLDQBEPGHATO-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-methoxy-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: (2S)-2-methoxy-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-2-phenylacetamide
• 别名: (2S)-2-methoxy-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.692175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.859132
• LogD (pH = 7.4): 3.8596709
• Log P: 3.8596797
• 摩尔折射率: 114.1343 cm^3
• 极化性: 39.020287 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.79
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6