1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

• ChemBase编号: 495646
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1(c2cc(C(=O)N3CCN(Cc4nc(sc4)C)CC3)ccc2)cnnc1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H20N6OS/c1-14-21-16(11-26-14)10-22-5-7-23(8-6-22)18(25)15-3-2-4-17(9-15)24-12-19-20-13-24/h2-4,9,11-13H,5-8,10H2,1H3
• InChIKey: GUDNTNUYVQOOEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazine
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30488485
• LogD (pH = 7.4): 0.50560784
• Log P: 0.50887316
• 摩尔折射率: 112.884 cm^3
• 极化性: 38.510757 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: -0.12
• LOG S: -3.09
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4