1-[(1-hydroxycyclohexyl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea

• ChemBase编号: 350773
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(Nc1cc(c2[nH]cnc2)ccc1)NCC1(O)CCCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cnc[nH]1)NCC1(O)CCCCC1
• InChI: InChI=1S/C17H22N4O2/c22-16(19-11-17(23)7-2-1-3-8-17)21-14-6-4-5-13(9-14)15-10-18-12-20-15/h4-6,9-10,12,23H,1-3,7-8,11H2,(H,18,20)(H2,19,21,22)
• InChIKey: UANAIIKTNFHCPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-hydroxycyclohexyl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea
• IUPAC传统名: 1-[(1-hydroxycyclohexyl)methyl]-3-[3-(3H-imidazol-4-yl)phenyl]urea
• 别名: N-[(1-hydroxycyclohexyl)methyl]-N'-[3-(1H-imidazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.237743
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.0775119
• LogD (pH = 7.4): 1.5369136
• Log P: 1.5827804
• 摩尔折射率: 89.659 cm^3
• 极化性: 35.035324 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.5
• LOG S: -3.63
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4