6-(2-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 708547
• 分子式: C20H17ClN6O2
• 平均质量: 408.84098
• 单一同位素质量: 408.11015149
• SMILES: c12n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)cc(n1)C(=O)NCc1ncc[nH]1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCc1ncc[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C20H17ClN6O2/c1-2-9-27-16(13-5-3-4-6-14(13)21)12-26-11-15(25-18(26)20(27)29)19(28)24-10-17-22-7-8-23-17/h2-8,11-12H,1,9-10H2,(H,22,23)(H,24,28)
• InChIKey: STMHUBBQPNSKBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(2-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.588903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0799799
• LogD (pH = 7.4): 1.6882423
• Log P: 1.7132643
• 摩尔折射率: 109.8152 cm^3
• 极化性: 40.734177 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.4
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 6