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

• ChemBase编号: 612657
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1(c2cc(C(=O)N3CCN(CC3)C3CCSCC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H22N6OS/c24-17(14-1-4-18-16(11-14)23-12-19-20-13-23)22-7-5-21(6-8-22)15-2-9-25-10-3-15/h1,4,11-13,15H,2-3,5-10H2
• InChIKey: HVRKGEVSEYBAKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0125992
• LogD (pH = 7.4): -0.31261244
• Log P: 0.15051599
• 摩尔折射率: 111.7542 cm^3
• 极化性: 37.52423 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: -0.71
• LOG S: -2.52
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3