2-hydroxy-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 651723
• 分子式: C14H12N6O2
• 平均质量: 296.28408
• 单一同位素质量: 296.10217365
• SMILES: n1(c(nnn1)CNC(=O)c1c(nccc1)O)c1ccccc1
• Canonical SMILES: O=C(c1cccnc1O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C14H12N6O2/c21-13-11(7-4-8-15-13)14(22)16-9-12-17-18-19-20(12)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,21)(H,16,22)
• InChIKey: DCHLMOYCBXOIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 2-hydroxy-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 10.029386
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6058141
• LogD (pH = 7.4): 1.6048416
• Log P: 1.6058458
• 摩尔折射率: 81.0451 cm^3
• 极化性: 29.67376 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.24
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 4