1-methyl-N-(1,3,4-thiadiazol-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 435884
• 分子式: C11H13N5OS
• 平均质量: 263.31882
• 单一同位素质量: 263.08408106
• SMILES: N1(C(=O)Nc2scnn2)C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)Nc1nncs1
• InChI: InChI=1S/C11H13N5OS/c1-8-9-3-2-4-15(9)5-6-16(8)11(17)13-10-14-12-7-18-10/h2-4,7-8H,5-6H2,1H3,(H,13,14,17)
• InChIKey: ZYXCQUDTXAEJIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(1,3,4-thiadiazol-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 1-methyl-N-(1,3,4-thiadiazol-2-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide
• 别名: 1-methyl-N-1,3,4-thiadiazol-2-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.18729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97713464
• LogD (pH = 7.4): 0.97647053
• Log P: 0.97714335
• 摩尔折射率: 70.791 cm^3
• 极化性: 25.447672 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.65
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 1