3-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-{[1-(4-fluorophenyl)cyclopentyl]methyl}urea

• ChemBase编号: 668064
• 分子式: C17H22FN5O
• 平均质量: 331.3878832
• 单一同位素质量: 331.18083857
• SMILES: c1(nnn(c1)CC)NC(=O)NCC1(c2ccc(cc2)F)CCCC1
• Canonical SMILES: CCn1nnc(c1)NC(=O)NCC1(CCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN5O/c1-2-23-11-15(21-22-23)20-16(24)19-12-17(9-3-4-10-17)13-5-7-14(18)8-6-13/h5-8,11H,2-4,9-10,12H2,1H3,(H2,19,20,24)
• InChIKey: DBQXURPHSHFRCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-{[1-(4-fluorophenyl)cyclopentyl]methyl}urea
• IUPAC传统名: 3-(1-ethyl-1,2,3-triazol-4-yl)-1-{[1-(4-fluorophenyl)cyclopentyl]methyl}urea
• 别名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-N'-{[1-(4-fluorophenyl)cyclopentyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 10.923927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.423556
• LogD (pH = 7.4): 3.4234343
• Log P: 3.4235578
• 摩尔折射率: 102.6704 cm^3
• 极化性: 33.65514 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.89
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5