3,5-dichloro-N,4-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 499790
• 分子式: C15H17Cl2N3O
• 平均质量: 326.22098
• 单一同位素质量: 325.07486754
• SMILES: c1(C(=O)N(CCc2cn(nc2)C)C)cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C15H17Cl2N3O/c1-10-13(16)6-12(7-14(10)17)15(21)19(2)5-4-11-8-18-20(3)9-11/h6-9H,4-5H2,1-3H3
• InChIKey: XGVJSXMUMFRXPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N,4-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3,5-dichloro-N,4-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
• 别名: 3,5-dichloro-N,4-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4336412
• LogD (pH = 7.4): 3.433742
• Log P: 3.4337435
• 摩尔折射率: 97.8516 cm^3
• 极化性: 32.396084 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.83
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4