7-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 716729
• 分子式: C17H15FN6O2
• 平均质量: 354.3384032
• 单一同位素质量: 354.12405197
• SMILES: c1(C(=O)N2Cc3n(c(cn3)C(=O)N)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H15FN6O2/c18-11-3-1-2-10(6-11)15-12(7-21-22-15)17(26)23-4-5-24-13(16(19)25)8-20-14(24)9-23/h1-3,6-8H,4-5,9H2,(H2,19,25)(H,21,22)
• InChIKey: RHUGWZLDBPVKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.504595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22461413
• LogD (pH = 7.4): 0.25245
• Log P: 0.25316194
• 摩尔折射率: 92.3758 cm^3
• 极化性: 34.690575 Å^3
• 极化表面积: 109.9 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: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.84
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 3