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

• ChemBase编号: 642946
• 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)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C17H23N7O2/c1-5-23(10-15-19-12(4)26-22-15)17(25)14-8-13(20-21-14)9-24-7-6-18-16(24)11(2)3/h6-8,11H,5,9-10H2,1-4H3,(H,20,21)
• InChIKey: SLVRKSQCECZXIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.487878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52676636
• LogD (pH = 7.4): 1.4134856
• Log P: 1.5655104
• 摩尔折射率: 98.1576 cm^3
• 极化性: 35.666103 Å^3
• 极化表面积: 105.73 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: 1
• Log P: -1.13
• LOG S: -2.15
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 7