3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(2-methyl-1,3-benzothiazol-6-yl)urea

• ChemBase编号: 387752
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1cc2sc(nc2cc1)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)sc(n2)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H20N6OS/c1-10-18-11(2)22(21-10)8-4-7-17-16(23)20-13-5-6-14-15(9-13)24-12(3)19-14/h5-6,9H,4,7-8H2,1-3H3,(H2,17,20,23)
• InChIKey: FGQSDMAEUBNLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(2-methyl-1,3-benzothiazol-6-yl)urea
• IUPAC传统名: 3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-(2-methyl-1,3-benzothiazol-6-yl)urea
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-N'-(2-methyl-1,3-benzothiazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.150884
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8550441
• LogD (pH = 7.4): 1.8572133
• Log P: 1.8572416
• 摩尔折射率: 106.1028 cm^3
• 极化性: 36.132683 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.78
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5