3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 636300
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C15H19N5O/c1-18-14(12-4-2-3-5-13(12)17-18)15(21)19-6-7-20-10-16-8-11(20)9-19/h8,10H,2-7,9H2,1H3
• InChIKey: UBRYXBRSFFNOQH-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}-2-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methyl-4,5,6,7-tetrahydroindazole
• 别名: 7-[(2-methyl-4,5,6,7-tetrahydro-2H-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): 0.05024976
• LogD (pH = 7.4): 0.49161687
• Log P: 0.5234249
• 摩尔折射率: 91.1417 cm^3
• 极化性: 29.447218 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: -0.97
• LOG S: -1.76
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 1