5-(3-fluorophenoxymethyl)-N-(1-hydroxybutan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 821968
• 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)NC(CO)CC
• Canonical SMILES: CCC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)F)CO
• InChI: InChI=1S/C15H18FN3O3/c1-2-11(8-20)17-15(21)14-7-12(18-19-14)9-22-13-5-3-4-10(16)6-13/h3-7,11,20H,2,8-9H2,1H3,(H,17,21)(H,18,19)
• InChIKey: YQJRPXJOTSWVLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.107708
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.615991
• LogD (pH = 7.4): 1.6078744
• Log P: 1.6160969
• 摩尔折射率: 79.7533 cm^3
• 极化性: 29.825966 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.49
• LOG S: -1.86
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7