7-ethyl-1-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-8-one

• ChemBase编号: 657951
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c1(c2n(c(n1)C)CCN(C2=O)CC)C(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: CCN1CCn2c(C1=O)c(nc2C)C(=O)N1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O3/c1-3-23-8-9-25-13(2)22-17(18(25)20(23)27)19(26)24-10-11-28-16(12-24)14-4-6-15(21)7-5-14/h4-7,16H,3,8-12H2,1-2H3
• InChIKey: JVKOAUQELSRVQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-1-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-8-one
• IUPAC传统名: 7-ethyl-1-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-5H,6H-imidazo[1,5-a]pyrazin-8-one
• 别名: 7-ethyl-1-{[2-(4-fluorophenyl)morpholin-4-yl]carbonyl}-3-methyl-6,7-dihydroimidazo[1,5-a]pyrazin-8(5H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9966072
• LogD (pH = 7.4): 0.9970716
• Log P: 0.9970776
• 摩尔折射率: 101.9526 cm^3
• 极化性: 37.904892 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: -0.32
• LOG S: -3.05
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3