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

• ChemBase编号: 533450
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1[nH]c(c(c1C)CCCNC(C(=O)Nc1ccc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)C(NCCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H26N4O/c1-12-7-9-16(10-8-12)20-18(23)15(4)19-11-5-6-17-13(2)21-22-14(17)3/h7-10,15,19H,5-6,11H2,1-4H3,(H,20,23)(H,21,22)
• InChIKey: ANNUBOBEQILICG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.672491
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.07326163
• LogD (pH = 7.4): 1.4930393
• Log P: 2.8944108
• 摩尔折射率: 95.9876 cm^3
• 极化性: 35.714523 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 2.18
• LOG S: -3.36
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7