5-chloro-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1,3-dimethyl-1H-pyrazole

• ChemBase编号: 81697
• 分子式: C11H13ClN4O
• 平均质量: 252.70012
• 单一同位素质量: 252.07778874
• SMILES: n1c(c(c(n1C)Cl)C(=O)c1cc(nn1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)c1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C11H13ClN4O/c1-6-5-8(15(3)13-6)10(17)9-7(2)14-16(4)11(9)12/h5H,1-4H3
• InChIKey: ZRFWOPZQSWCIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 5-chloro-4-(2,5-dimethylpyrazole-3-carbonyl)-1,3-dimethylpyrazole
• 别名: (5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)(1,3-dimethyl-1H-pyrazol-5-yl)methanone

登记号

• MDL号: MFCD00111850
• PubChem SID: 162068816
• PubChem CID: 2777635

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7899447
• LogD (pH = 7.4): 0.7901136
• Log P: 0.7901158
• 摩尔折射率: 88.3067 cm^3
• 极化性: 24.633486 Å^3
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true