4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-sulfonyl}-3,5-dimethyl-1-phenyl-1H-pyrazole

• ChemBase编号: 693385
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: S(=O)(=O)(c1c(n(nc1C)c1ccccc1)C)N1Cc2n(cnc2)CC1
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)N1CCn2c(C1)cnc2)C)c1ccccc1
• InChI: InChI=1S/C17H19N5O2S/c1-13-17(14(2)22(19-13)15-6-4-3-5-7-15)25(23,24)21-9-8-20-12-18-10-16(20)11-21/h3-7,10,12H,8-9,11H2,1-2H3
• InChIKey: ZMAORZYWUJGISX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-sulfonyl}-3,5-dimethyl-1-phenyl-1H-pyrazole
• IUPAC传统名: 4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-sulfonyl}-3,5-dimethyl-1-phenylpyrazole
• 别名: 7-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.550183
• LogD (pH = 7.4): 0.9903052
• Log P: 1.0215341
• 摩尔折射率: 96.4848 cm^3
• 极化性: 37.423843 Å^3
• 极化表面积: 73.02 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: 0
• Log P: 1.92
• LOG S: -3.45
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 2