N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 313693
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1(c2ncc(C(=O)NCC(Cc3cscc3)CO)cc2)cnnc1
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C16H17N5O2S/c22-8-13(5-12-3-4-24-9-12)6-18-16(23)14-1-2-15(17-7-14)21-10-19-20-11-21/h1-4,7,9-11,13,22H,5-6,8H2,(H,18,23)
• InChIKey: KVYYUBFEWYNYKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.37306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43463793
• LogD (pH = 7.4): 0.43505067
• Log P: 0.435056
• 摩尔折射率: 103.7302 cm^3
• 极化性: 34.094593 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.07
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7