2,3-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinoxaline-6-carboxamide

• ChemBase编号: 756999
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NC(Cc1[nH]nc(c1)C)C)c2
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H21N5O/c1-10(7-15-8-11(2)22-23-15)19-18(24)14-5-6-16-17(9-14)21-13(4)12(3)20-16/h5-6,8-10H,7H2,1-4H3,(H,19,24)(H,22,23)
• InChIKey: NENPUOAEZQREMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.600957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1912961
• LogD (pH = 7.4): 1.1926805
• Log P: 1.1926982
• 摩尔折射率: 92.6617 cm^3
• 极化性: 36.10218 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.12
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4