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

• ChemBase编号: 486665
• 分子式: C16H14ClFN4OS
• 平均质量: 364.8249632
• 单一同位素质量: 364.05608799
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NC(c1ncnn1C)C1CC1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NC(c1ncnn1C)C1CC1
• InChI: InChI=1S/C16H14ClFN4OS/c1-22-15(19-7-20-22)13(8-5-6-8)21-16(23)14-12(17)11-9(18)3-2-4-10(11)24-14/h2-4,7-8,13H,5-6H2,1H3,(H,21,23)
• InChIKey: GQJHQYMEOZRACJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.085642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3342361
• LogD (pH = 7.4): 3.3334935
• Log P: 3.3342865
• 摩尔折射率: 101.8829 cm^3
• 极化性: 34.923115 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: 3.1
• LOG S: -4.51
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4