N-cyclopropyl-5-(2-fluorophenoxymethyl)-N-(2-methylpropyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 392943
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(C(=O)N(C2CC2)CC(C)C)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: CC(CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)C1CC1)C
• InChI: InChI=1S/C18H22FN3O2/c1-12(2)10-22(14-7-8-14)18(23)16-9-13(20-21-16)11-24-17-6-4-3-5-15(17)19/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,20,21)
• InChIKey: GLUYOCLSOTUFNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.079448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3006327
• LogD (pH = 7.4): 3.2997599
• Log P: 3.300645
• 摩尔折射率: 90.3703 cm^3
• 极化性: 33.93955 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.05
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7