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

• ChemBase编号: 689456
• 分子式: C15H15FN6O2
• 平均质量: 330.3170032
• 单一同位素质量: 330.12405197
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H15FN6O2/c1-9-18-14(22-19-9)7-17-15(23)12-6-10(20-21-12)8-24-13-5-3-2-4-11(13)16/h2-6H,7-8H2,1H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: UTAYETWTRUAPOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.773152
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3011018
• LogD (pH = 7.4): 1.2839774
• Log P: 1.3016636
• 摩尔折射率: 85.9437 cm^3
• 极化性: 31.012615 Å^3
• 极化表面积: 108.58 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: -0.55
• LOG S: -2.45
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 6