3-chloro-N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide

• ChemBase编号: 541221
• 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)NCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C15H14ClFN4OS/c1-8-19-9(2)21(20-8)7-6-18-15(22)14-13(16)12-10(17)4-3-5-11(12)23-14/h3-5H,6-7H2,1-2H3,(H,18,22)
• InChIKey: OOODLNVNOVTSGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9442737
• LogD (pH = 7.4): 2.9451904
• Log P: 2.9452026
• 摩尔折射率: 99.4101 cm^3
• 极化性: 33.73418 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: 2.81
• LOG S: -4.17
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4