N-{2-[(2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)sulfanyl]phenyl}acetamide

• ChemBase编号: 608365
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(C(c2n(ccc2)CC1)C)C(=O)CSc1c(NC(=O)C)cccc1
• Canonical SMILES: CC(=O)Nc1ccccc1SCC(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C18H21N3O2S/c1-13-16-7-5-9-20(16)10-11-21(13)18(23)12-24-17-8-4-3-6-15(17)19-14(2)22/h3-9,13H,10-12H2,1-2H3,(H,19,22)
• InChIKey: FHTCGLPFSDMKDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)sulfanyl]phenyl}acetamide
• IUPAC传统名: N-{2-[(2-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)sulfanyl]phenyl}acetamide
• 别名: N-(2-{[2-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]thio}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.253243
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8393167
• LogD (pH = 7.4): 1.8393161
• Log P: 1.8393167
• 摩尔折射率: 98.1231 cm^3
• 极化性: 37.083405 Å^3
• 极化表面积: 54.34 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.13
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4