1-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)urea

• ChemBase编号: 639311
• 分子式: C16H22N8OS
• 平均质量: 374.46388
• 单一同位素质量: 374.16372836
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)Nc1nc(n[nH]1)C1CCCCC1
• Canonical SMILES: O=C(Nc1[nH]nc(n1)C1CCCCC1)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C16H22N8OS/c1-10-23-24-9-12(18-16(24)26-10)7-8-17-15(25)20-14-19-13(21-22-14)11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H3,17,19,20,21,22,25)
• InChIKey: GOBZFTPCNUJDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)urea
• IUPAC传统名: 1-(5-cyclohexyl-2H-1,2,4-triazol-3-yl)-3-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)urea
• 别名: N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-N'-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 7.6733875
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.1771286
• LogD (pH = 7.4): 3.0041656
• Log P: 3.1832254
• 摩尔折射率: 121.4374 cm^3
• 极化性: 36.595417 Å^3
• 极化表面积: 112.89 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: 3
• Log P: 3.59
• LOG S: -5.0
• 极化表面积: 112.89 Å^2
• 可自由旋转的化学键: 5