3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{2-[methyl(phenyl)amino]propyl}propanamide

• ChemBase编号: 581076
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1[nH]c(c(c1CCC(=O)NCC(N(c1ccccc1)C)C)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCC(N(c1ccccc1)C)C
• InChI: InChI=1S/C18H26N4O/c1-13(22(4)16-8-6-5-7-9-16)12-19-18(23)11-10-17-14(2)15(3)20-21-17/h5-9,13H,10-12H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: GJTZVQPLUNQSDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{2-[methyl(phenyl)amino]propyl}propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{2-[methyl(phenyl)amino]propyl}propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{2-[methyl(phenyl)amino]propyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.519651
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6457477
• LogD (pH = 7.4): 2.6891367
• Log P: 2.6897187
• 摩尔折射率: 95.0764 cm^3
• 极化性: 35.495552 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.67
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7