N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 355461
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1nn(c2c1cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1cn3c(n1)CNCC3)nn2C
• InChI: InChI=1S/C17H20N6O/c1-11-3-4-15-12(7-11)13(21-22(15)2)8-19-17(24)14-10-23-6-5-18-9-16(23)20-14/h3-4,7,10,18H,5-6,8-9H2,1-2H3,(H,19,24)
• InChIKey: QYGGADMQKRFBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.113273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3460911
• LogD (pH = 7.4): 0.70367086
• Log P: 0.7647132
• 摩尔折射率: 102.4813 cm^3
• 极化性: 35.48913 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.29
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 3