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

• ChemBase编号: 696278
• 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)COc1cc(F)ccc1)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H15FN6O2/c1-9-18-14(22-19-9)7-17-15(23)13-6-11(20-21-13)8-24-12-4-2-3-10(16)5-12/h2-6H,7-8H2,1H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: HAEYLTHEVFDFQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.773175
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3011019
• LogD (pH = 7.4): 1.2839782
• Log P: 1.3016636
• 摩尔折射率: 85.9437 cm^3
• 极化性: 31.012297 Å^3
• 极化表面积: 108.58 Å^2

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: -0.45
• LOG S: -2.53
• 极化表面积: 108.58 Å^2