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

• ChemBase编号: 418685
• 分子式: C14H14FN7OS
• 平均质量: 347.3706632
• 单一同位素质量: 347.09645732
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NCCSc1nnnn1C
• InChI: InChI=1S/C14H14FN7OS/c1-22-14(19-20-21-22)24-7-6-16-13(23)12-8-11(17-18-12)9-4-2-3-5-10(9)15/h2-5,8H,6-7H2,1H3,(H,16,23)(H,17,18)
• InChIKey: JJXJMUAJDBQFBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.076413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6813738
• LogD (pH = 7.4): 1.672663
• Log P: 1.6814934
• 摩尔折射率: 102.5796 cm^3
• 极化性: 33.837513 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.74
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6