N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 717110
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(NC(=O)c2cc3nc(c(nc3cc2)C)C)C2CC2)ncnn1CC
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H22N6O/c1-4-25-18(20-10-21-25)17(13-5-6-13)24-19(26)14-7-8-15-16(9-14)23-12(3)11(2)22-15/h7-10,13,17H,4-6H2,1-3H3,(H,24,26)
• InChIKey: NAXRYVQXDHNFJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.423754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.524342
• LogD (pH = 7.4): 1.5244547
• Log P: 1.5244566
• 摩尔折射率: 109.0615 cm^3
• 极化性: 38.17185 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.01
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5