N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase编号: 524671
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n(ncc1C)Cc1cc(ccc1)C)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)C)CCOc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-16-7-6-8-18(13-16)15-24-21(17(2)14-22-24)23-20(25)11-12-26-19-9-4-3-5-10-19/h3-10,13-14H,11-12,15H2,1-2H3,(H,23,25)
• InChIKey: JYSSLXLYKQFXJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
• IUPAC传统名: N-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-3-phenoxypropanamide
• 别名: N-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 14.053037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2332788
• LogD (pH = 7.4): 4.233339
• Log P: 4.2333393
• 摩尔折射率: 114.4342 cm^3
• 极化性: 39.014572 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.73
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7