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

• ChemBase编号: 584112
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: n1n(c(c(c1C)Cl)C)CCCNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C19H22ClN5O/c1-11-12(2)23-17-10-15(6-7-16(17)22-11)19(26)21-8-5-9-25-14(4)18(20)13(3)24-25/h6-7,10H,5,8-9H2,1-4H3,(H,21,26)
• InChIKey: IPFOUBQCILJLRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.813309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8600271
• LogD (pH = 7.4): 1.860644
• Log P: 1.8606519
• 摩尔折射率: 113.0123 cm^3
• 极化性: 39.762737 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.69
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5