5-(3-fluorophenoxymethyl)-N-(4-hydroxybutyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 584531
• 分子式: C15H18FN3O3
• 平均质量: 307.3201232
• 单一同位素质量: 307.13321967
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCCCCO
• Canonical SMILES: OCCCCNC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C15H18FN3O3/c16-11-4-3-5-13(8-11)22-10-12-9-14(19-18-12)15(21)17-6-1-2-7-20/h3-5,8-9,20H,1-2,6-7,10H2,(H,17,21)(H,18,19)
• InChIKey: YROJKOYLARZTSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.11439
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2542175
• LogD (pH = 7.4): 1.2462237
• Log P: 1.2543218
• 摩尔折射率: 80.3205 cm^3
• 极化性: 29.825972 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.01
• LOG S: -2.74
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8