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

• ChemBase编号: 662538
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: n1(c2cc(C(=O)N3CCN(Cc4sccc4)CC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H18N6OS/c24-17(14-3-4-18-16(10-14)23-12-19-20-13-23)22-7-5-21(6-8-22)11-15-2-1-9-25-15/h1-4,9-10,12-13H,5-8,11H2
• InChIKey: QFXDLVHFQUFDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophen-2-ylmethyl)-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperazine
• IUPAC传统名: 1-(thiophen-2-ylmethyl)-4-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperazine
• 别名: 1-(2-thienylmethyl)-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): -0.34748483
• LogD (pH = 7.4): 0.84532017
• Log P: 0.9352102
• 摩尔折射率: 108.8036 cm^3
• 极化性: 36.0856 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.59
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4