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

• ChemBase编号: 413525
• 分子式: C17H15ClFN3OS
• 平均质量: 363.8369032
• 单一同位素质量: 363.06083902
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C17H15ClFN3OS/c1-22-8-7-20-16(22)14(9-5-6-9)21-17(23)15-13(18)12-10(19)3-2-4-11(12)24-15/h2-4,7-9,14H,5-6H2,1H3,(H,21,23)
• InChIKey: CLSWOCPTVGJTSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4250345
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1916976
• LogD (pH = 7.4): 3.6832914
• Log P: 3.698152
• 摩尔折射率: 91.6569 cm^3
• 极化性: 35.769936 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.91
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4