5-(3-fluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 494471
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCC1OCCC1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C16H18FN3O3/c17-11-3-1-4-13(7-11)23-10-12-8-15(20-19-12)16(21)18-9-14-5-2-6-22-14/h1,3-4,7-8,14H,2,5-6,9-10H2,(H,18,21)(H,19,20)
• InChIKey: KOAMRWCQJOKFBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.111708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7855855
• LogD (pH = 7.4): 1.7775426
• Log P: 1.7856904
• 摩尔折射率: 82.7729 cm^3
• 极化性: 31.010935 Å^3
• 极化表面积: 76.24 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: 0.11
• LOG S: -2.93
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6