N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 325526
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C16H24N6O/c1-4-13-11(2)20-22(12(13)3)8-6-18-16(23)14-10-21-7-5-17-9-15(21)19-14/h10,17H,4-9H2,1-3H3,(H,18,23)
• InChIKey: WISPYPSXUPGWHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.296643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.59648293
• LogD (pH = 7.4): 0.45599946
• Log P: 0.51711136
• 摩尔折射率: 100.4944 cm^3
• 极化性: 33.45616 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.16
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5