7-(1,5-dimethyl-1H-indazole-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 553571
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(nn2C)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H18N6O2/c1-10-3-4-12-11(7-10)15(20-21(12)2)17(25)22-5-6-23-13(16(18)24)8-19-14(23)9-22/h3-4,7-8H,5-6,9H2,1-2H3,(H2,18,24)
• InChIKey: AOGHULGNVJEDBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09069011
• LogD (pH = 7.4): 0.118836865
• Log P: 0.11920998
• 摩尔折射率: 103.6081 cm^3
• 极化性: 35.06819 Å^3
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.32
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 2