N-[(4,6-dimethylpyridin-2-yl)methyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 724483
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C20H21FN4O2/c1-13-7-14(2)22-16(8-13)11-25(3)20(26)19-10-17(23-24-19)12-27-18-6-4-5-15(21)9-18/h4-10H,11-12H2,1-3H3,(H,23,24)
• InChIKey: JBQPNCQPEFTWOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.081044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4668465
• LogD (pH = 7.4): 2.8159363
• Log P: 2.8238416
• 摩尔折射率: 100.9811 cm^3
• 极化性: 37.67723 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.21
• LOG S: -1.62
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6