5-(3-fluorophenoxymethyl)-N-[1-(1H-imidazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 835921
• 分子式: C16H16FN5O2
• 平均质量: 329.3289432
• 单一同位素质量: 329.128803
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(c1ncc[nH]1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C16H16FN5O2/c1-10(15-18-5-6-19-15)20-16(23)14-8-12(21-22-14)9-24-13-4-2-3-11(17)7-13/h2-8,10H,9H2,1H3,(H,18,19)(H,20,23)(H,21,22)
• InChIKey: FNVUNXFZDTVLJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 0.0
• LOG S: -2.91

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.101929
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0195755
• LogD (pH = 7.4): 1.5857064
• Log P: 1.6150352
• 摩尔折射率: 85.9065 cm^3
• 极化性: 31.922464 Å^3
• 极化表面积: 95.69 Å^2