2-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1,2-oxazolidine

• ChemBase编号: 764264
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(C(=O)N2OCCC2)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N1CCCO1
• InChI: InChI=1S/C13H17N5O2/c1-9-6-10(2)17(16-9)8-11-7-12(15-14-11)13(19)18-4-3-5-20-18/h6-7H,3-5,8H2,1-2H3,(H,14,15)
• InChIKey: YYTBSFFDPHGPEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1,2-oxazolidine
• IUPAC传统名: 2-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1,2-oxazolidine
• 别名: 2-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)isoxazolidine

理论计算性质

JChem

• Acid pKa: 10.163114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40137577
• LogD (pH = 7.4): 0.40331173
• Log P: 0.40407607
• 摩尔折射率: 85.6265 cm^3
• 极化性: 27.225494 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.62
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3