6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-(2-hydroxybutyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 845062
• 分子式: C21H23ClN4O3
• 平均质量: 414.88532
• 单一同位素质量: 414.1458683
• SMILES: c12n(cc(n(c2=O)CC2CC2)c2cc(Cl)ccc2)cc(n1)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccc(c1)Cl)CC1CC1)O
• InChI: InChI=1S/C21H23ClN4O3/c1-2-16(27)9-23-20(28)17-11-25-12-18(14-4-3-5-15(22)8-14)26(10-13-6-7-13)21(29)19(25)24-17/h3-5,8,11-13,16,27H,2,6-7,9-10H2,1H3,(H,23,28)
• InChIKey: UTXQLITXWXSMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-(2-hydroxybutyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-(2-hydroxybutyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-(2-hydroxybutyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.86463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3324177
• LogD (pH = 7.4): 2.3324175
• Log P: 2.3324177
• 摩尔折射率: 110.9352 cm^3
• 极化性: 41.82021 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.36
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 7