4-chloro-N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 561901
• 分子式: C15H17ClFN3OS
• 平均质量: 341.8313832
• 单一同位素质量: 341.07648908
• SMILES: c1(n(ncc1Cl)C)C(=O)NCCCSCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CSCCCNC(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C15H17ClFN3OS/c1-20-14(12(16)9-19-20)15(21)18-7-4-8-22-10-11-5-2-3-6-13(11)17/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,18,21)
• InChIKey: WVJLYBVAWBPWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-{3-[(2-fluorobenzyl)thio]propyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.32249
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7710993
• LogD (pH = 7.4): 2.771101
• Log P: 2.7711015
• 摩尔折射率: 100.3343 cm^3
• 极化性: 33.398613 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.38
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7