N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 854163
• 分子式: C16H17N7OS
• 平均质量: 355.41748
• 单一同位素质量: 355.1215292
• SMILES: c1(nc(cs1)CNC(=O)c1nc(n2cnnc2)ccc1)N1CCCC1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H17N7OS/c24-15(13-4-3-5-14(21-13)23-10-18-19-11-23)17-8-12-9-25-16(20-12)22-6-1-2-7-22/h3-5,9-11H,1-2,6-8H2,(H,17,24)
• InChIKey: LZOUCYFCNOLMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.761224
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2752594
• LogD (pH = 7.4): 1.2757335
• Log P: 1.2757396
• 摩尔折射率: 106.724 cm^3
• 极化性: 34.86795 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.67
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5