2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 573814
• 分子式: C13H18N6O2S
• 平均质量: 322.38602
• 单一同位素质量: 322.12119485
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(cs2)C(=O)N)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C13H18N6O2S/c1-2-19-11(16-17-12(19)21)8-3-5-18(6-4-8)13-15-9(7-22-13)10(14)20/h7-8H,2-6H2,1H3,(H2,14,20)(H,17,21)
• InChIKey: WRPIMDHTDZUPIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.509593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9778999
• LogD (pH = 7.4): 0.9775932
• Log P: 0.97790504
• 摩尔折射率: 82.4238 cm^3
• 极化性: 30.435555 Å^3
• 极化表面积: 103.92 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: 4
• 质子供体: 2
• Log P: -2.15
• LOG S: -1.02
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 4