5-(2,4-difluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 428740
• 分子式: C16H17F2N3O3
• 平均质量: 337.3212864
• 单一同位素质量: 337.12379786
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)NCC1OCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1[nH]nc(c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C16H17F2N3O3/c17-10-3-4-15(13(18)6-10)24-9-11-7-14(21-20-11)16(22)19-8-12-2-1-5-23-12/h3-4,6-7,12H,1-2,5,8-9H2,(H,19,22)(H,20,21)
• InChIKey: USWLQJOUJLTLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)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): 1.9282875
• LogD (pH = 7.4): 1.9202436
• Log P: 1.9283924
• 摩尔折射率: 82.9893 cm^3
• 极化性: 30.787886 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: 0.17
• LOG S: -3.12
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6