3-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 565784
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)N1CCOC1=O)C(C)C
• InChI: InChI=1S/C17H26N4O3/c1-4-21-15(11-14(18-21)12(2)3)16(22)19-7-5-13(6-8-19)20-9-10-24-17(20)23/h11-13H,4-10H2,1-3H3
• InChIKey: IWPHPLKGZXMFEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• 别名: 3-{1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0521971
• LogD (pH = 7.4): 1.0522654
• Log P: 1.0522664
• 摩尔折射率: 101.6291 cm^3
• 极化性: 34.25764 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.06
• LOG S: -2.9
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4