1-(dimethyl-1,3-thiazole-5-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 473182
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c1(C(=O)N2CCN(CCn3ncnc3)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C14H20N6OS/c1-11-13(22-12(2)17-11)14(21)19-6-3-18(4-7-19)5-8-20-10-15-9-16-20/h9-10H,3-8H2,1-2H3
• InChIKey: VGKNUCUADLJBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8920152
• LogD (pH = 7.4): -0.30888098
• Log P: -0.2929138
• 摩尔折射率: 97.1711 cm^3
• 极化性: 31.837198 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: -1.08
• LOG S: -1.92
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4