1-[3-(cyclohexylsulfanyl)propyl]-3-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase编号: 570414
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)NCCCSC2CCCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnc([nH]1)C)NCCCSC1CCCCC1
• InChI: InChI=1S/C19H27N5OS/c1-14-21-18(24-23-14)15-7-5-8-16(13-15)22-19(25)20-11-6-12-26-17-9-3-2-4-10-17/h5,7-8,13,17H,2-4,6,9-12H2,1H3,(H2,20,22,25)(H,21,23,24)
• InChIKey: PHJBWGAXSYQYJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.522081
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7685544
• LogD (pH = 7.4): 2.7696445
• Log P: 2.7699509
• 摩尔折射率: 120.1576 cm^3
• 极化性: 41.373257 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 3.04
• LOG S: -4.52
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7