1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 443157
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: C1(Sc2c(C1)cccc2)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H21N5OS/c23-17(16-11-14-3-1-2-4-15(14)24-16)21-8-5-20(6-9-21)7-10-22-13-18-12-19-22/h1-4,12-13,16H,5-11H2
• InChIKey: FXDTUCBAWBRBPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-(2,3-dihydro-1-benzothien-2-ylcarbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 18.417938
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30136174
• LogD (pH = 7.4): 1.0260022
• Log P: 1.0505476
• 摩尔折射率: 107.9362 cm^3
• 极化性: 36.66879 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.56
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4