5-{[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-3-propylimidazolidine-2,4-dione

• ChemBase编号: 416933
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: N1(C(=O)NC(C1=O)Cc1n(ncn1)c1cc2sc(nc2cc1)C)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)Cc1ncnn1c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C17H18N6O2S/c1-3-6-22-16(24)13(21-17(22)25)8-15-18-9-19-23(15)11-4-5-12-14(7-11)26-10(2)20-12/h4-5,7,9,13H,3,6,8H2,1-2H3,(H,21,25)
• InChIKey: MCDGCLVOBFMFJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.162397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5582346
• LogD (pH = 7.4): 1.5618625
• Log P: 1.5619841
• 摩尔折射率: 96.6469 cm^3
• 极化性: 38.17031 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.21
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5