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

• ChemBase编号: 671373
• 分子式: C16H23FN6O
• 平均质量: 334.3918232
• 单一同位素质量: 334.19173761
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCCc1ccccc1F
• InChI: InChI=1S/C16H23FN6O/c1-12(2)22(3)10-15-19-20-21-23(15)11-16(24)18-9-8-13-6-4-5-7-14(13)17/h4-7,12H,8-11H2,1-3H3,(H,18,24)
• InChIKey: CRWFCGNZQJXLOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.560284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13621189
• LogD (pH = 7.4): 1.1378554
• Log P: 1.1912109
• 摩尔折射率: 102.9592 cm^3
• 极化性: 33.99559 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.26
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7