N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 783124
• 分子式: C17H15FN4O2
• 平均质量: 326.3250032
• 单一同位素质量: 326.11790396
• SMILES: c1(C(=O)NCc2c(Oc3c(F)cccc3)nccc2)c(nc[nH]1)C
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C17H15FN4O2/c1-11-15(22-10-21-11)16(23)20-9-12-5-4-8-19-17(12)24-14-7-3-2-6-13(14)18/h2-8,10H,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: DMTHWCQPQUFIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.957755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5894716
• LogD (pH = 7.4): 1.7225387
• Log P: 1.7247108
• 摩尔折射率: 86.6833 cm^3
• 极化性: 32.31857 Å^3
• 极化表面积: 79.9 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: 2.15
• LOG S: -3.42
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5