3-(4-fluorophenyl)-3-phenyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanamide

• ChemBase编号: 376587
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: n1n[nH]c(n1)CCNC(=O)CC(c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)NCCc1nnn[nH]1
• InChI: InChI=1S/C18H18FN5O/c19-15-8-6-14(7-9-15)16(13-4-2-1-3-5-13)12-18(25)20-11-10-17-21-23-24-22-17/h1-9,16H,10-12H2,(H,20,25)(H,21,22,23,24)
• InChIKey: NMWPAQMARUHZHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-3-phenyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanamide
• IUPAC传统名: 3-(4-fluorophenyl)-3-phenyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanamide
• 别名: 3-(4-fluorophenyl)-3-phenyl-N-[2-(1H-tetrazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 4.4177213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3218921
• LogD (pH = 7.4): 0.7321875
• Log P: 2.3262634
• 摩尔折射率: 94.4451 cm^3
• 极化性: 34.672382 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.72
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7