4-[(2S)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 789277
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCOCC3)CCC2)n(nc(c1)C(C)C)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cc(nn1C)C(C)C)N1CCOCC1
• InChI: InChI=1S/C17H26N4O3/c1-12(2)13-11-15(19(3)18-13)17(23)21-6-4-5-14(21)16(22)20-7-9-24-10-8-20/h11-12,14H,4-10H2,1-3H3/t14-/m0/s1
• InChIKey: LKAVTLZEBDIJJF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-L-prolyl}morpholine

理论计算性质

JChem

• Acid pKa: 18.971767
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5115653
• LogD (pH = 7.4): 0.5116369
• Log P: 0.51163787
• 摩尔折射率: 101.5646 cm^3
• 极化性: 34.25775 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.01
• LOG S: -2.09
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3