2-(1H-imidazol-4-yl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 460391
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)Cc1nc[nH]c1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)Cc1c[nH]cn1)C)CC
• InChI: InChI=1S/C14H21N5O/c1-4-12(5-2)19-13(6-10(3)18-19)17-14(20)7-11-8-15-9-16-11/h6,8-9,12H,4-5,7H2,1-3H3,(H,15,16)(H,17,20)
• InChIKey: CRXKTMDRLZCNDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-4-yl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(1H-imidazol-4-yl)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-2-(1H-imidazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.842211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0622611
• LogD (pH = 7.4): 1.7428359
• Log P: 1.7796253
• 摩尔折射率: 89.1893 cm^3
• 极化性: 29.32485 Å^3
• 极化表面积: 75.6 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: 1.22
• LOG S: -2.25
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6