1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-4-(1,3-thiazol-2-yl)piperazine

• ChemBase编号: 628396
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CCN(c3nccs3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C17H19N7OS/c1-13-19-20-21-24(13)12-14-2-4-15(5-3-14)16(25)22-7-9-23(10-8-22)17-18-6-11-26-17/h2-6,11H,7-10,12H2,1H3
• InChIKey: VMGRVJDSHLPVSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-4-(1,3-thiazol-2-yl)piperazine
• IUPAC传统名: 1-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-4-(1,3-thiazol-2-yl)piperazine
• 别名: 1-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}-4-(1,3-thiazol-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5777822
• LogD (pH = 7.4): 1.5795026
• Log P: 1.5795245
• 摩尔折射率: 112.69 cm^3
• 极化性: 36.554947 Å^3
• 极化表面积: 80.04 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: -1.0
• LOG S: -2.35
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4