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

• ChemBase编号: 789272
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)CCNC(=O)C
• Canonical SMILES: O=C(Nc1cc(nn1Cc1cccc(c1)C)C)CCNC(=O)C
• InChI: InChI=1S/C17H22N4O2/c1-12-5-4-6-15(9-12)11-21-16(10-13(2)20-21)19-17(23)7-8-18-14(3)22/h4-6,9-10H,7-8,11H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: SJBQJKJWOXYLIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2285151
• LogD (pH = 7.4): 1.2290937
• Log P: 1.2291014
• 摩尔折射率: 100.8259 cm^3
• 极化性: 33.637695 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 1.54
• LOG S: -2.81
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6