2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 686586
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)CN1C[C@H](C)O[C@@H](C1)C)C)CC
• InChI: InChI=1S/C17H30N4O2/c1-6-15(7-2)21-16(8-12(3)19-21)18-17(22)11-20-9-13(4)23-14(5)10-20/h8,13-15H,6-7,9-11H2,1-5H3,(H,18,22)/t13-,14+
• InChIKey: MKFQJOKINTZVHL-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• 别名: 2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.145967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9399687
• LogD (pH = 7.4): 2.17995
• Log P: 2.1840532
• 摩尔折射率: 103.2257 cm^3
• 极化性: 35.450623 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.13
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6