1-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 554070
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H23N5O2S/c23-17(16-4-3-15(25-16)14-2-1-11-24-14)21-8-5-20(6-9-21)7-10-22-13-18-12-19-22/h3-4,12-14H,1-2,5-11H2
• InChIKey: TYQSVOAFGXBBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45115876
• LogD (pH = 7.4): 1.0322175
• Log P: 1.0480812
• 摩尔折射率: 108.5987 cm^3
• 极化性: 36.508316 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -3.03
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5