N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 793890
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C18H20ClN5O/c1-10-11(2)22-16-9-14(5-6-15(16)21-10)18(25)20-7-8-24-13(4)17(19)12(3)23-24/h5-6,9H,7-8H2,1-4H3,(H,20,25)
• InChIKey: QMPFGQMJROZTRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.4

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.791446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8000818
• LogD (pH = 7.4): 1.8006845
• Log P: 1.8006922
• 摩尔折射率: 108.1469 cm^3
• 极化性: 37.923195 Å^3
• 极化表面积: 72.7 Å^2