5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4-methyl-1,2,3-thiadiazole

• ChemBase编号: 315144
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)c(nns1)C
• Canonical SMILES: CCC1c2cccn2CCN1C(=O)c1snnc1C
• InChI: InChI=1S/C13H16N4OS/c1-3-10-11-5-4-6-16(11)7-8-17(10)13(18)12-9(2)14-15-19-12/h4-6,10H,3,7-8H2,1-2H3
• InChIKey: BOFWAHRMZFCHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4-methyl-1,2,3-thiadiazole
• IUPAC传统名: 5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4-methyl-1,2,3-thiadiazole
• 别名: 1-ethyl-2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-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): 1.8393922
• LogD (pH = 7.4): 1.8393923
• Log P: 1.8393923
• 摩尔折射率: 74.7228 cm^3
• 极化性: 27.692715 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2