5-(2-fluorophenoxymethyl)-N-[2-(oxan-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 460560
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCCC1OCCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NCCC1CCCCO1
• InChI: InChI=1S/C18H22FN3O3/c19-15-6-1-2-7-17(15)25-12-13-11-16(22-21-13)18(23)20-9-8-14-5-3-4-10-24-14/h1-2,6-7,11,14H,3-5,8-10,12H2,(H,20,23)(H,21,22)
• InChIKey: PULHDYKKEJMOTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-[2-(oxan-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-[2-(oxan-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.114256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2901146
• LogD (pH = 7.4): 2.2821183
• Log P: 2.2902188
• 摩尔折射率: 92.2393 cm^3
• 极化性: 34.667557 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 2.91
• LOG S: -5.55
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7