7-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 419808
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCn2c(C1)ncc2C(=O)N)C(C)C
• InChI: InChI=1S/C16H22N6O2/c1-4-22-12(7-11(19-22)10(2)3)16(24)20-5-6-21-13(15(17)23)8-18-14(21)9-20/h7-8,10H,4-6,9H2,1-3H3,(H2,17,23)
• InChIKey: JISYTRFUSOIHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.87256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17582625
• LogD (pH = 7.4): -0.14761221
• Log P: -0.14723824
• 摩尔折射率: 101.0302 cm^3
• 极化性: 33.137127 Å^3
• 极化表面积: 99.04 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.12
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 4