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

• ChemBase编号: 369954
• 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)COc1c(F)cccc1)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NCC1CCCO1
• InChI: InChI=1S/C16H18FN3O3/c17-13-5-1-2-6-15(13)23-10-11-8-14(20-19-11)16(21)18-9-12-4-3-7-22-12/h1-2,5-6,8,12H,3-4,7,9-10H2,(H,18,21)(H,19,20)
• InChIKey: MUHXZRIUJKTECV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.111658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7855855
• LogD (pH = 7.4): 1.7775418
• Log P: 1.7856904
• 摩尔折射率: 82.7729 cm^3
• 极化性: 31.011257 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: 0.01
• LOG S: -2.85
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6