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

• ChemBase编号: 467990
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: c1(n2c(nc1)CN(C(=O)c1cc(n[nH]1)c1oc(cc1)C)CC2)C(=O)N
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C16H16N6O3/c1-9-2-3-13(25-9)10-6-11(20-19-10)16(24)21-4-5-22-12(15(17)23)7-18-14(22)8-21/h2-3,6-7H,4-5,8H2,1H3,(H2,17,23)(H,19,20)
• InChIKey: VMTSBFCDPRDYMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{[3-(5-methyl-2-furyl)-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: 8.657646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73854667
• LogD (pH = 7.4): -0.7328753
• Log P: -0.7097309
• 摩尔折射率: 89.5775 cm^3
• 极化性: 33.675797 Å^3
• 极化表面积: 123.04 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: 2
• Log P: 0.97
• LOG S: -2.51
• 极化表面积: 123.04 Å^2
• 可自由旋转的化学键: 3