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

• ChemBase编号: 744158
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c12n(cc(n(c2=O)CC2CC2)c2cc(Cl)ccc2)cc(n1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nc2n(c1)cc(n(c2=O)CC1CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-2-21-18(25)15-10-23-11-16(13-4-3-5-14(20)8-13)24(9-12-6-7-12)19(26)17(23)22-15/h3-5,8,10-12H,2,6-7,9H2,1H3,(H,21,25)
• InChIKey: JMYMGLTWZVZBAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4402301
• LogD (pH = 7.4): 2.4402301
• Log P: 2.4402301
• 摩尔折射率: 100.4487 cm^3
• 极化性: 37.500324 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.17
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 5