3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(3-methylcinnolin-5-yl)urea

• ChemBase编号: 686958
• 分子式: C16H18N6OS2
• 平均质量: 374.48372
• 单一同位素质量: 374.09835123
• SMILES: s1c(nnc1C)SCCCNC(=O)Nc1c2c(nnc(c2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cc(C)nn2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H18N6OS2/c1-10-9-12-13(5-3-6-14(12)21-19-10)18-15(23)17-7-4-8-24-16-22-20-11(2)25-16/h3,5-6,9H,4,7-8H2,1-2H3,(H2,17,18,23)
• InChIKey: ZZXOVBBXGKFJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(3-methylcinnolin-5-yl)urea
• IUPAC传统名: 3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(3-methylcinnolin-5-yl)urea
• 别名: N-(3-methylcinnolin-5-yl)-N'-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}urea

理论计算性质

JChem

• Acid pKa: 12.673864
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3759217
• LogD (pH = 7.4): 1.3787833
• Log P: 1.3788222
• 摩尔折射率: 103.8782 cm^3
• 极化性: 38.881237 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.62
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 6