5-(pyrrolidin-2-yl)-N-(1,2,4-triazin-3-yl)thiophene-2-carboxamide

• ChemBase编号: 529173
• 分子式: C12H13N5OS
• 平均质量: 275.32952
• 单一同位素质量: 275.08408106
• SMILES: s1c(C(=O)Nc2nnccn2)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)Nc1nccnn1
• InChI: InChI=1S/C12H13N5OS/c18-11(16-12-14-6-7-15-17-12)10-4-3-9(19-10)8-2-1-5-13-8/h3-4,6-8,13H,1-2,5H2,(H,14,16,17,18)
• InChIKey: WJCRHODYFPOGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyrrolidin-2-yl)-N-(1,2,4-triazin-3-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(pyrrolidin-2-yl)-N-(1,2,4-triazin-3-yl)thiophene-2-carboxamide
• 别名: 5-(2-pyrrolidinyl)-N-1,2,4-triazin-3-yl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 8.350049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.214941
• LogD (pH = 7.4): -0.9670382
• Log P: -0.098874785
• 摩尔折射率: 75.1983 cm^3
• 极化性: 27.164753 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.61
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 3