3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 364278
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C14H17N5O3/c1-18-5-2-3-12(18)10-9-11(17-16-10)13(20)15-4-6-19-7-8-22-14(19)21/h2-3,5,9H,4,6-8H2,1H3,(H,15,20)(H,16,17)
• InChIKey: KQWDCGAKEDTYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.376482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22162196
• LogD (pH = 7.4): 0.21724069
• Log P: 0.22168933
• 摩尔折射率: 79.8401 cm^3
• 极化性: 30.80589 Å^3
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.02
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 5