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

• ChemBase编号: 574656
• 分子式: C20H19ClN4O3
• 平均质量: 398.84286
• 单一同位素质量: 398.11456817
• SMILES: c1(nc2n(cc(n(c2=O)CC2CC2)c2cc(Cl)ccc2)c1)C(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccc(c1)Cl)CC1CC1
• InChI: InChI=1S/C20H19ClN4O3/c21-14-3-1-2-13(6-14)17-11-23-10-16(19(27)24-8-15(26)9-24)22-18(23)20(28)25(17)7-12-4-5-12/h1-3,6,10-12,15,26H,4-5,7-9H2
• InChIKey: BEKUGPYARIKBDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.754456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5052384
• LogD (pH = 7.4): 1.5052384
• Log P: 1.5052384
• 摩尔折射率: 104.5903 cm^3
• 极化性: 39.273415 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.51
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 4