2-chloro-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide hydrochloride

• ChemBase编号: 268799
• 分子式: C8H13Cl2N3O
• 平均质量: 238.11432
• 单一同位素质量: 237.04356741
• SMILES: c1(cn(nc1)C)CN(C(=O)CCl)C.Cl
• Canonical SMILES: ClCC(=O)N(Cc1cnn(c1)C)C.Cl
• InChI: InChI=1S/C8H12ClN3O.ClH/c1-11(8(13)3-9)5-7-4-10-12(2)6-7;/h4,6H,3,5H2,1-2H3;1H
• InChIKey: LSANFMPRNTTYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide hydrochloride
• IUPAC传统名: 2-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide hydrochloride
• 别名: 2-chloro-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide hydrochloride

登记号

• MDL号: MFCD16817433
• PubChem SID: 164324709
• PubChem CID: 50988478

理论计算性质

• 极化性: 19.361692 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.10666044
• LogD (pH = 7.4): 0.106739774
• Log P: 0.10674079
• 摩尔折射率: 62.5285 cm^3

分子性质

理化性质

• 疏水性(logP): -0.306

产品相关信息

• 纯度: 95%