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

• ChemBase编号: 487297
• 分子式: C15H15F2N3O2
• 平均质量: 307.2953064
• 单一同位素质量: 307.11323318
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)NC1CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1[nH]nc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C15H15F2N3O2/c16-9-4-5-14(12(17)6-9)22-8-11-7-13(20-19-11)15(21)18-10-2-1-3-10/h4-7,10H,1-3,8H2,(H,18,21)(H,19,20)
• InChIKey: LGLOZUQTHQHXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-cyclobutyl-5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-cyclobutyl-5-[(2,4-difluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.110041
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4198313
• LogD (pH = 7.4): 2.4117577
• Log P: 2.4199367
• 摩尔折射率: 76.5468 cm^3
• 极化性: 28.213585 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -5.27
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5