N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 346945
• 分子式: C17H15ClFN3OS
• 平均质量: 363.8369032
• 单一同位素质量: 363.06083902
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCc1c(Cl)cccc1F
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C17H15ClFN3OS/c1-10-5-6-16(24-10)14-9-15(22-21-14)17(23)20-8-7-11-12(18)3-2-4-13(11)19/h2-6,9H,7-8H2,1H3,(H,20,23)(H,21,22)
• InChIKey: QLSSAFMICCTREJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.99451
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.487572
• LogD (pH = 7.4): 4.477073
• Log P: 4.487713
• 摩尔折射率: 94.6972 cm^3
• 极化性: 36.192055 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.28
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5