1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

• ChemBase编号: 374570
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: N1(C(c2n(ccc2)CC1)CC)C(=O)CCSc1sc(nn1)C
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CCSc1nnc(s1)C
• InChI: InChI=1S/C15H20N4OS2/c1-3-12-13-5-4-7-18(13)8-9-19(12)14(20)6-10-21-15-17-16-11(2)22-15/h4-5,7,12H,3,6,8-10H2,1-2H3
• InChIKey: CSZMSKQUGHDACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
• IUPAC传统名: 1-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
• 别名: 1-ethyl-2-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propanoyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1510558
• LogD (pH = 7.4): 2.1510582
• Log P: 2.1510582
• 摩尔折射率: 91.6303 cm^3
• 极化性: 34.620667 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.9
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5