5-(3-fluorophenoxymethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 704500
• 分子式: C14H14FN7O2
• 平均质量: 331.3050632
• 单一同位素质量: 331.11930094
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H14FN7O2/c1-8(13-19-21-22-20-13)16-14(23)12-6-10(17-18-12)7-24-11-4-2-3-9(15)5-11/h2-6,8H,7H2,1H3,(H,16,23)(H,17,18)(H,19,20,21,22)
• InChIKey: VANDAURDSNWXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-[1-(1H-tetrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.04604
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.25051463
• LogD (pH = 7.4): -0.62312657
• Log P: 0.98929507
• 摩尔折射率: 85.2123 cm^3
• 极化性: 30.285795 Å^3
• 极化表面积: 121.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.54
• LOG S: -2.46
• 极化表面积: 121.47 Å^2
• 可自由旋转的化学键: 6