1-[3-(cyclohexylsulfanyl)propyl]-3-(3-methylcinnolin-5-yl)urea

• ChemBase编号: 636364
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c12c(NC(=O)NCCCSC3CCCCC3)cccc1nnc(c2)C
• Canonical SMILES: O=C(Nc1cccc2c1cc(C)nn2)NCCCSC1CCCCC1
• InChI: InChI=1S/C19H26N4OS/c1-14-13-16-17(9-5-10-18(16)23-22-14)21-19(24)20-11-6-12-25-15-7-3-2-4-8-15/h5,9-10,13,15H,2-4,6-8,11-12H2,1H3,(H2,20,21,24)
• InChIKey: MVUSODLQQZWLOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclohexylsulfanyl)propyl]-3-(3-methylcinnolin-5-yl)urea
• IUPAC传统名: 1-[3-(cyclohexylsulfanyl)propyl]-3-(3-methylcinnolin-5-yl)urea
• 别名: N-[3-(cyclohexylthio)propyl]-N'-(3-methylcinnolin-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.673865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0073946
• LogD (pH = 7.4): 3.0102537
• Log P: 3.0102925
• 摩尔折射率: 105.8204 cm^3
• 极化性: 40.911236 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.77
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6