1-methyl-5-[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrole-3-carbonitrile

• ChemBase编号: 349849
• 分子式: C17H14N6S
• 平均质量: 334.39826
• 单一同位素质量: 334.10006548
• SMILES: c1(n(nc(n1)C)c1cc2sc(nc2cc1)C)c1n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)c1nc(nn1c1ccc2c(c1)sc(n2)C)C)C
• InChI: InChI=1S/C17H14N6S/c1-10-19-17(15-6-12(8-18)9-22(15)3)23(21-10)13-4-5-14-16(7-13)24-11(2)20-14/h4-7,9H,1-3H3
• InChIKey: LHUZOHRAQYDMSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 1-methyl-5-[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile
• 别名: 1-methyl-5-[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1740568
• LogD (pH = 7.4): 3.177847
• Log P: 3.1778955
• 摩尔折射率: 104.0858 cm^3
• 极化性: 36.904167 Å^3
• 极化表面积: 72.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.0
• 极化表面积: 72.32 Å^2
• 可自由旋转的化学键: 2