3-chloro-4-fluoro-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 461968
• 分子式: C15H14ClFN4OS
• 平均质量: 352.8142632
• 单一同位素质量: 352.05608799
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NC(c1ncnn1C)CC
• Canonical SMILES: CCC(c1ncnn1C)NC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C15H14ClFN4OS/c1-3-9(14-18-7-19-21(14)2)20-15(22)13-12(16)11-8(17)5-4-6-10(11)23-13/h4-7,9H,3H2,1-2H3,(H,20,22)
• InChIKey: JXRBLXPWECSYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.364782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4329984
• LogD (pH = 7.4): 3.4330387
• Log P: 3.4330397
• 摩尔折射率: 99.2135 cm^3
• 极化性: 33.806843 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.56
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4