N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-2-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 775169
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)C(n1ncnc1)C
• Canonical SMILES: O=C(C(n1cncn1)C)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C17H20N6O/c1-12-5-4-6-15(7-12)9-22-16(8-13(2)21-22)20-17(24)14(3)23-11-18-10-19-23/h4-8,10-11,14H,9H2,1-3H3,(H,20,24)
• InChIKey: HEROGYHMTAYEMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.944023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0812988
• LogD (pH = 7.4): 2.0820408
• Log P: 2.0820515
• 摩尔折射率: 115.3933 cm^3
• 极化性: 34.268867 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.33
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5