N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 566360
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCc1c(c(c(cn1)C)O)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C19H20N4O3/c1-12-9-20-17(13(2)18(12)24)10-21-19(25)16-8-14(22-23-16)11-26-15-6-4-3-5-7-15/h3-9H,10-11H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: DYWVFMMXRCLKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: -0.51
• LOG S: -2.64
• 极化表面积: 100.13 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.098153
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5327775
• LogD (pH = 7.4): 2.5275025
• Log P: 2.5359495
• 摩尔折射率: 98.2986 cm^3
• 极化性: 36.773094 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 6