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

• ChemBase编号: 697985
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCc1c(c(c(cn1)C)O)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C19H19FN4O3/c1-11-8-21-16(12(2)18(11)25)9-22-19(26)15-7-13(23-24-15)10-27-17-6-4-3-5-14(17)20/h3-8H,9-10H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: UCRYJIYXAOVYOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0981045
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6754794
• LogD (pH = 7.4): 2.6702037
• Log P: 2.6786513
• 摩尔折射率: 98.515 cm^3
• 极化性: 36.488995 Å^3
• 极化表面积: 100.13 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: 5
• 质子供体: 3
• Log P: -0.51
• LOG S: -2.77
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 6