6-(3-chlorophenyl)-N-(2-fluoroethyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 762709
• 分子式: C18H16ClFN4O2
• 平均质量: 374.7966432
• 单一同位素质量: 374.09458167
• SMILES: c12n(cc(n(c2=O)CC=C)c2cc(Cl)ccc2)cc(n1)C(=O)NCCF
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCCF)c1cccc(c1)Cl
• InChI: InChI=1S/C18H16ClFN4O2/c1-2-8-24-15(12-4-3-5-13(19)9-12)11-23-10-14(17(25)21-7-6-20)22-16(23)18(24)26/h2-5,9-11H,1,6-8H2,(H,21,25)
• InChIKey: KCXVBSTZZXMRCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-(2-fluoroethyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-(2-fluoroethyl)-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(3-chlorophenyl)-N-(2-fluoroethyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.907043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2350845
• LogD (pH = 7.4): 2.2350845
• Log P: 2.2350845
• 摩尔折射率: 97.521 cm^3
• 极化性: 35.89678 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.02
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6