1-(2-fluorophenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 321164
• 分子式: C14H16FN5OS
• 平均质量: 321.3731432
• 单一同位素质量: 321.10595938
• SMILES: C1(CC1)(C(=O)NCCSc1n(nnn1)C)c1c(F)cccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1F)NCCSc1nnnn1C
• InChI: InChI=1S/C14H16FN5OS/c1-20-13(17-18-19-20)22-9-8-16-12(21)14(6-7-14)10-4-2-3-5-11(10)15/h2-5H,6-9H2,1H3,(H,16,21)
• InChIKey: DCJFPETVPBUTBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.964092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0396726
• LogD (pH = 7.4): 2.0396726
• Log P: 2.0396726
• 摩尔折射率: 95.5752 cm^3
• 极化性: 31.096827 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.94
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6