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

• ChemBase编号: 776825
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NC(c1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)C
• InChI: InChI=1S/C17H23N7O2/c1-5-14-20-17(26-23-14)11(4)19-16(25)13-8-12(21-22-13)9-24-7-6-18-15(24)10(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,19,25)(H,21,22)
• InChIKey: ZCAQMUIAZWJJHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.59465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1148646
• LogD (pH = 7.4): 1.9861829
• Log P: 2.022915
• 摩尔折射率: 97.6331 cm^3
• 极化性: 35.665363 Å^3
• 极化表面积: 114.52 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: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.53
• 极化表面积: 114.52 Å^2
• 可自由旋转的化学键: 7