1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine

• ChemBase编号: 483156
• 分子式: C17H19ClN6S
• 平均质量: 374.89096
• 单一同位素质量: 374.10804332
• SMILES: c1(sc(nn1)C)N1CCN(Cc2n(c3ncc(cc3)Cl)ccc2)CC1
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCN(CC1)c1nnc(s1)C
• InChI: InChI=1S/C17H19ClN6S/c1-13-20-21-17(25-13)23-9-7-22(8-10-23)12-15-3-2-6-24(15)16-5-4-14(18)11-19-16/h2-6,11H,7-10,12H2,1H3
• InChIKey: QCQCHACTSSYJFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.83
• 极化表面积: 50.08 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.931862
• LogD (pH = 7.4): 3.0284736
• Log P: 3.0975928
• 摩尔折射率: 112.9858 cm^3
• 极化性: 38.04498 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4