2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]morpholine-4-carboxamide

• ChemBase编号: 571539
• 分子式: C17H26N6O4
• 平均质量: 378.42614
• 单一同位素质量: 378.20155334
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)Nc1cc(nn1C)C(C)C
• InChI: InChI=1S/C17H26N6O4/c1-11(2)13-8-15(22(3)20-13)19-17(24)23-5-6-26-12(9-23)7-16-18-14(10-25-4)21-27-16/h8,11-12H,5-7,9-10H2,1-4H3,(H,19,24)
• InChIKey: PIBVKQGADVWZQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]morpholine-4-carboxamide
• IUPAC传统名: N-(5-isopropyl-2-methylpyrazol-3-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide
• 别名: N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.226372
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1616938
• LogD (pH = 7.4): 1.1620443
• Log P: 1.1620494
• 摩尔折射率: 110.4183 cm^3
• 极化性: 36.909992 Å^3
• 极化表面积: 107.54 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: 7
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.19
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 6