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

• ChemBase编号: 517131
• 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)COc1cc(F)ccc1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C18H22FN3O3/c1-22(11-16-6-2-3-8-24-16)18(23)17-10-14(20-21-17)12-25-15-7-4-5-13(19)9-15/h4-5,7,9-10,16H,2-3,6,8,11-12H2,1H3,(H,20,21)
• InChIKey: XIEJPUFPBLHXHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.085746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.453923
• LogD (pH = 7.4): 2.4530625
• Log P: 2.4539351
• 摩尔折射率: 92.2706 cm^3
• 极化性: 34.667183 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.62
• LOG S: -4.4
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6