N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 375880
• 分子式: C16H18F4N6O
• 平均质量: 386.3473328
• 单一同位素质量: 386.14782211
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C16H18F4N6O/c17-13-4-3-12(16(18,19)20)7-11(13)8-21-15(27)10-26-14(22-23-24-26)9-25-5-1-2-6-25/h3-4,7H,1-2,5-6,8-10H2,(H,21,27)
• InChIKey: ALDODCRJAFZUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[2-fluoro-5-(trifluoromethyl)benzyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.791696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.516732
• LogD (pH = 7.4): 1.3767023
• Log P: 1.4128127
• 摩尔折射率: 102.5515 cm^3
• 极化性: 32.748764 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.25
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6