N-(4-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase编号: 865586
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1n(cc(n1)c1ccc(NC(=O)C)cc1)C(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)C(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C17H20N6O/c1-11-8-16(20-19-11)9-12(2)23-10-17(21-22-23)14-4-6-15(7-5-14)18-13(3)24/h4-8,10,12H,9H2,1-3H3,(H,18,24)(H,19,20)
• InChIKey: DVSGVSJPCXTQQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1,2,3-triazol-4-yl}phenyl)acetamide
• 别名: N-(4-{1-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.885959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8446758
• LogD (pH = 7.4): 1.8475424
• Log P: 1.8475792
• 摩尔折射率: 104.9988 cm^3
• 极化性: 35.616905 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.64
• LOG S: -2.97
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5