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

• ChemBase编号: 664798
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c2cc(NC(=O)NCC3(O)CCCCC3)c(cc2)CC)cnnc1
• Canonical SMILES: CCc1ccc(cc1NC(=O)NCC1(O)CCCCC1)n1cnnc1
• InChI: InChI=1S/C18H25N5O2/c1-2-14-6-7-15(23-12-20-21-13-23)10-16(14)22-17(24)19-11-18(25)8-4-3-5-9-18/h6-7,10,12-13,25H,2-5,8-9,11H2,1H3,(H2,19,22,24)
• InChIKey: PXKHPNDUHGVDBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.388194
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8945911
• LogD (pH = 7.4): 1.8947247
• Log P: 1.8947269
• 摩尔折射率: 109.4973 cm^3
• 极化性: 37.096165 Å^3
• 极化表面积: 92.07 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: 4
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.65
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5