1-(thian-4-yl)-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]piperazine

• ChemBase编号: 824683
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1(c2nc(C(=O)N3CCN(CC3)C3CCSCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H22N6OS/c24-17(15-2-1-3-16(20-15)23-12-18-19-13-23)22-8-6-21(7-9-22)14-4-10-25-11-5-14/h1-3,12-14H,4-11H2
• InChIKey: VZYMGVYOJZGEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thian-4-yl)-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]piperazine
• IUPAC传统名: 1-(thian-4-yl)-4-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]piperazine
• 别名: 1-(tetrahydro-2H-thiopyran-4-yl)-4-{[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5703695
• LogD (pH = 7.4): 0.11110013
• Log P: 0.53636634
• 摩尔折射率: 111.3822 cm^3
• 极化性: 37.52924 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.83
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3