3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-1,5-dimethyl-1H-indazole

• ChemBase编号: 819162
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(nn2C)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C16H17N5O/c1-11-3-4-14-13(7-11)15(18-19(14)2)16(22)20-5-6-21-10-17-8-12(21)9-20/h3-4,7-8,10H,5-6,9H2,1-2H3
• InChIKey: JKMSYUXRHZQFGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.72230214
• LogD (pH = 7.4): 1.1635962
• Log P: 1.1954032
• 摩尔折射率: 95.2027 cm^3
• 极化性: 32.207275 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 1