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

• ChemBase编号: 405514
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c1(n2c(nc1)CN(C(=O)c1cc(n[nH]1)c1c(O)cccc1)CC2)C(=O)N
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H16N6O3/c18-16(25)13-8-19-15-9-22(5-6-23(13)15)17(26)12-7-11(20-21-12)10-3-1-2-4-14(10)24/h1-4,7-8,24H,5-6,9H2,(H2,18,25)(H,20,21)
• InChIKey: FZAIUUPPFUNNFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[5-(2-hydroxyphenyl)-2H-pyrazole-3-carbonyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{[3-(2-hydroxyphenyl)-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: 8.799789
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3018479
• LogD (pH = 7.4): -0.29027176
• Log P: -0.2731042
• 摩尔折射率: 94.0178 cm^3
• 极化性: 35.611423 Å^3
• 极化表面积: 130.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.02
• LOG S: -2.48
• 极化表面积: 130.13 Å^2
• 可自由旋转的化学键: 3