N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 751266
• 分子式: C15H20N8O2
• 平均质量: 344.3717
• 单一同位素质量: 344.17092192
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1n[nH]c(c1)Cn1c(ncc1)C(C)C)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NC(=O)c1cc([nH]n1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C15H20N8O2/c1-8(2)13-16-4-5-23(13)7-10-6-11(20-19-10)14(24)17-9(3)12-18-15(25)22-21-12/h4-6,8-9H,7H2,1-3H3,(H,17,24)(H,19,20)(H2,18,21,22,25)
• InChIKey: XJLMAGYQPRZLCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-isopropylimidazol-1-yl)methyl]-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.196387
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.39810807
• LogD (pH = 7.4): 0.3606741
• Log P: 0.29851294
• 摩尔折射率: 90.4326 cm^3
• 极化性: 33.42482 Å^3
• 极化表面积: 129.09 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: 5
• 质子供体: 4
• Log P: -2.54
• LOG S: -0.85
• 极化表面积: 137.14 Å^2
• 可自由旋转的化学键: 6