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

• ChemBase编号: 598465
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(C(=O)N2Cc3n(cnc3)CC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCn2c(C1)cnc2)C
• InChI: InChI=1S/C14H19N5O/c1-4-19-11(3)13(10(2)16-19)14(20)17-5-6-18-9-15-7-12(18)8-17/h7,9H,4-6,8H2,1-3H3
• InChIKey: KOAPAECDRLWZEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-ethyl-4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3,5-dimethylpyrazole
• 别名: 7-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-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): -0.5085639
• LogD (pH = 7.4): -0.06682022
• Log P: -0.035006914
• 摩尔折射率: 88.6956 cm^3
• 极化性: 28.329485 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.01
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2