(2R,6S)-2,6-dimethyl-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]morpholine-4-carboxamide

• ChemBase编号: 703979
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)Nc1cc(nn1C)C(C)C
• InChI: InChI=1S/C14H24N4O2/c1-9(2)12-6-13(17(5)16-12)15-14(19)18-7-10(3)20-11(4)8-18/h6,9-11H,7-8H2,1-5H3,(H,15,19)/t10-,11+
• InChIKey: VSICAMISKGEBPV-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]morpholine-4-carboxamide
• IUPAC传统名: (2R,6S)-N-(5-isopropyl-2-methylpyrazol-3-yl)-2,6-dimethylmorpholine-4-carboxamide
• 别名: (2R*,6S*)-N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)-2,6-dimethylmorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.225409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8311001
• LogD (pH = 7.4): 1.8314507
• Log P: 1.8314557
• 摩尔折射率: 89.2528 cm^3
• 极化性: 29.55622 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.36
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2