N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 581170
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC(c1ncccc1)O
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCC(c1ccccn1)O
• InChI: InChI=1S/C15H20N4O2/c1-10(2)12-8-13(19(3)18-12)15(21)17-9-14(20)11-6-4-5-7-16-11/h4-8,10,14,20H,9H2,1-3H3,(H,17,21)
• InChIKey: UWSRTZOAUPTEAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-hydroxy-2-(2-pyridinyl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.370062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83395064
• LogD (pH = 7.4): 0.87982225
• Log P: 0.8804425
• 摩尔折射率: 90.578 cm^3
• 极化性: 30.19462 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: -1.0
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5