6-(3-chlorophenyl)-2-(3-hydroxyazetidine-1-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 555185
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2cc(Cl)ccc2)c1)C(=O)N1CC(C1)O
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CC(C1)O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H17ClN4O3/c1-2-6-24-16(12-4-3-5-13(20)7-12)11-22-10-15(21-17(22)19(24)27)18(26)23-8-14(25)9-23/h2-5,7,10-11,14,25H,1,6,8-9H2
• InChIKey: WNULHHRDIGIOSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-2-(3-hydroxyazetidine-1-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(3-chlorophenyl)-2-(3-hydroxyazetidine-1-carbonyl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-6-(3-chlorophenyl)-2-[(3-hydroxyazetidin-1-yl)carbonyl]imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.754456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4559109
• LogD (pH = 7.4): 1.4559109
• Log P: 1.4559109
• 摩尔折射率: 101.811 cm^3
• 极化性: 37.909187 Å^3
• 极化表面积: 78.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.4
• 极化表面积: 79.84 Å^2