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

• ChemBase编号: 792025
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: n1(c2nc(C(=O)N3CCN(Cc4sccc4)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H18N6OS/c24-17(15-4-1-5-16(20-15)23-12-18-19-13-23)22-8-6-21(7-9-22)11-14-3-2-10-25-14/h1-5,10,12-13H,6-9,11H2
• InChIKey: HWRYPCWOXGRJPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 108.4316 cm^3
• 极化性: 36.09057 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.090749346
• LogD (pH = 7.4): 1.2410399
• Log P: 1.3210605

Provided by Chembridge

• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.92