N-[2-hydroxy-2-(pyridin-4-yl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 659459
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC(c1ccncc1)O
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC(c1ccncc1)O)C
• InChI: InChI=1S/C15H20N4O2/c1-3-4-12-9-13(19(2)18-12)15(21)17-10-14(20)11-5-7-16-8-6-11/h5-9,14,20H,3-4,10H2,1-2H3,(H,17,21)
• InChIKey: DBZHCCKBEFAMKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(pyridin-4-yl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(pyridin-4-yl)ethyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[2-hydroxy-2-(4-pyridinyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.809324
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44557586
• LogD (pH = 7.4): 0.5468608
• Log P: 0.5483638
• 摩尔折射率: 91.0516 cm^3
• 极化性: 30.19338 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -1.15
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6