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

• ChemBase编号: 415213
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(CC(=O)N1Cc2n(c(cn2)C(=O)N)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)CC(n1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C18H24N6O3/c1-10(24-12(3)17(13(4)25)11(2)21-24)7-16(26)22-5-6-23-14(18(19)27)8-20-15(23)9-22/h8,10H,5-7,9H2,1-4H3,(H2,19,27)
• InChIKey: HLQZUXIKWSSUOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.857498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4654988
• LogD (pH = 7.4): -1.4367533
• Log P: -1.4363724
• 摩尔折射率: 110.7018 cm^3
• 极化性: 37.10965 Å^3
• 极化表面积: 116.11 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: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.88
• 极化表面积: 116.11 Å^2
• 可自由旋转的化学键: 5