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

• ChemBase编号: 538287
• 分子式: C15H18FN3O3
• 平均质量: 307.3201232
• 单一同位素质量: 307.13321967
• SMILES: c1(C(=O)N(C(CO)C)C)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: OCC(N(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C)C
• InChI: InChI=1S/C15H18FN3O3/c1-10(8-20)19(2)15(21)14-7-12(17-18-14)9-22-13-5-3-4-11(16)6-13/h3-7,10,20H,8-9H2,1-2H3,(H,17,18)
• InChIKey: CGVBVLVDKRCIOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.081992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3172382
• LogD (pH = 7.4): 1.3163702
• Log P: 1.3172505
• 摩尔折射率: 80.126 cm^3
• 极化性: 29.825924 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.52
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6