N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 515018
• 分子式: C16H20FN5O
• 平均质量: 317.3613032
• 单一同位素质量: 317.16518851
• SMILES: n1(nnnc1C)CC(=O)NCC1(c2c(F)cccc2)CCCC1
• Canonical SMILES: O=C(Cn1nnnc1C)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C16H20FN5O/c1-12-19-20-21-22(12)10-15(23)18-11-16(8-4-5-9-16)13-6-2-3-7-14(13)17/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,23)
• InChIKey: YFPVLJQCTUNLKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2-(5-methyl-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.418463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6947141
• LogD (pH = 7.4): 1.6947145
• Log P: 1.6947145
• 摩尔折射率: 96.6323 cm^3
• 极化性: 31.675587 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.92
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5