N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 512691
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1(c(c(cn1)C(NC(=O)CCCn1ncnc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CCCn1cncn1
• InChI: InChI=1S/C17H21N7O/c1-13(22-17(25)7-5-9-23-12-18-11-21-23)15-10-20-24(14(15)2)16-6-3-4-8-19-16/h3-4,6,8,10-13H,5,7,9H2,1-2H3,(H,22,25)
• InChIKey: CFWWTQYVQTTWTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.92938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.937818
• LogD (pH = 7.4): 0.93818533
• Log P: 0.93819
• 摩尔折射率: 107.0928 cm^3
• 极化性: 35.39648 Å^3
• 极化表面积: 90.52 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: 1
• Log P: 0.4
• LOG S: -2.02
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7