2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 612007
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)Cc1csc(n1)C
• InChI: InChI=1S/C14H20N6OS/c1-12-17-13(9-22-12)8-14(21)19-5-2-18(3-6-19)4-7-20-11-15-10-16-20/h9-11H,2-8H2,1H3
• InChIKey: SRWLARODUCWNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• Log P: -0.19070767
• 摩尔折射率: 96.4749 cm^3
• 极化性: 32.104904 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.208239
• LogD (pH = 7.4): -0.23936331

Provided by Chembridge

• Log P: 1.22
• LOG S: -2.58
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0