1-cyclohexyl-1-[2-(ethylsulfanyl)ethyl]-3-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase编号: 674466
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: C(=O)(N(C1CCCCC1)CCSCC)Nc1cc(n2cnnc2)ccc1
• Canonical SMILES: CCSCCN(C(=O)Nc1cccc(c1)n1cnnc1)C1CCCCC1
• InChI: InChI=1S/C19H27N5OS/c1-2-26-12-11-24(17-8-4-3-5-9-17)19(25)22-16-7-6-10-18(13-16)23-14-20-21-15-23/h6-7,10,13-15,17H,2-5,8-9,11-12H2,1H3,(H,22,25)
• InChIKey: ASTGBMGDHGYAJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-1-[2-(ethylsulfanyl)ethyl]-3-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC传统名: 1-cyclohexyl-1-[2-(ethylsulfanyl)ethyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-N'-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.194724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9720097
• LogD (pH = 7.4): 2.972143
• Log P: 2.9721453
• 摩尔折射率: 120.4936 cm^3
• 极化性: 41.45375 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7