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

• ChemBase编号: 631057
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)F)CC
• InChI: InChI=1S/C16H20FN3O2/c1-3-12(4-2)18-16(21)15-9-13(19-20-15)10-22-14-7-5-6-11(17)8-14/h5-9,12H,3-4,10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: YXNXFRJDSJAMOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.110108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1854239
• LogD (pH = 7.4): 3.1773515
• Log P: 3.1855292
• 摩尔折射率: 82.7336 cm^3
• 极化性: 30.990488 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.04
• LOG S: -3.17
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7