N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-hydroxypyridine-2-carboxamide

• ChemBase编号: 704439
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1c(cc([nH]1)CNC(=O)c1ncc(cc1)O)C(C)(C)C
• Canonical SMILES: Oc1ccc(nc1)C(=O)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C14H18N4O2/c1-14(2,3)12-6-9(17-18-12)7-16-13(20)11-5-4-10(19)8-15-11/h4-6,8,19H,7H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: BCZYXBCZXSZWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-5-hydroxypyridine-2-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-hydroxypyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.835075
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7891985
• LogD (pH = 7.4): 1.6590405
• Log P: 1.7917396
• 摩尔折射率: 75.9565 cm^3
• 极化性: 28.42387 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 1.94
• LOG S: -2.86
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4