2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]acetamide

• ChemBase编号: 124568
• 分子式: C11H19ClN4O
• 平均质量: 258.74776
• 单一同位素质量: 258.12473893
• SMILES: n1(nc(c(c1C)Cl)C)CC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)Cn1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C11H19ClN4O/c1-8-11(12)9(2)16(14-8)7-10(17)13-5-6-15(3)4/h5-7H2,1-4H3,(H,13,17)
• InChIKey: CNXCPPJBCSOYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]acetamide
• IUPAC传统名: 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(dimethylamino)ethyl]acetamide
• 别名: 2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-(dimethylamino)ethyl)acetamide

登记号

• PubChem SID: 162218921
• PubChem CID: 51052011

理论计算性质

• Acid pKa: 14.489641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6391225
• LogD (pH = 7.4): -0.890181
• Log P: 0.24944332
• 摩尔折射率: 80.33 cm^3
• 极化性: 26.379044 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true