N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetamide

• ChemBase编号: 556281
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(c(cnn1CCCC)C)NC(=O)Cc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: CCCCn1ncc(c1NC(=O)Cc1[nH]nc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H21N7O/c1-3-4-8-24-17(12(2)10-19-24)21-15(25)9-14-20-16(23-22-14)13-6-5-7-18-11-13/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,21,25)(H,20,22,23)
• InChIKey: CPRZNKSHVDDJFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]acetamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.5908093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3602235
• LogD (pH = 7.4): 2.1621702
• Log P: 2.3705022
• 摩尔折射率: 118.3073 cm^3
• 极化性: 35.977 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7