1-ethyl-5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3-(2-methylpropyl)-1H-pyrazole

• ChemBase编号: 694155
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCn2c(C1)cnc2)CC(C)C
• InChI: InChI=1S/C16H23N5O/c1-4-21-15(8-13(18-21)7-12(2)3)16(22)19-5-6-20-11-17-9-14(20)10-19/h8-9,11-12H,4-7,10H2,1-3H3
• InChIKey: QZFOGIDDWQWSCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3-(2-methylpropyl)-1H-pyrazole
• IUPAC传统名: 1-ethyl-5-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3-(2-methylpropyl)pyrazole
• 别名: 7-[(1-ethyl-3-isobutyl-1H-pyrazol-5-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): 0.6443772
• LogD (pH = 7.4): 1.0857484
• Log P: 1.1175565
• 摩尔折射率: 97.1999 cm^3
• 极化性: 32.078312 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.5
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4