N-(adamantan-2-yl)-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 497298
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C21H24FN3O2/c22-17-3-1-2-4-19(17)27-11-16-10-18(25-24-16)21(26)23-20-14-6-12-5-13(8-14)9-15(20)7-12/h1-4,10,12-15,20H,5-9,11H2,(H,23,26)(H,24,25)
• InChIKey: HHYOYVBJRXOLAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.109463
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5427985
• LogD (pH = 7.4): 3.5347145
• Log P: 3.542904
• 摩尔折射率: 99.9684 cm^3
• 极化性: 38.00509 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: 2.9
• LOG S: -4.37
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5