3-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(2,3,4-trifluorophenyl)urea

• ChemBase编号: 774722
• 分子式: C16H18F3N5O
• 平均质量: 353.3422296
• 单一同位素质量: 353.14634488
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)Nc1c(c(c(cc1)F)F)F)C
• Canonical SMILES: O=C(Nc1ccc(c(c1F)F)F)NC(c1nncn1C1CCCC1)C
• InChI: InChI=1S/C16H18F3N5O/c1-9(15-23-20-8-24(15)10-4-2-3-5-10)21-16(25)22-12-7-6-11(17)13(18)14(12)19/h6-10H,2-5H2,1H3,(H2,21,22,25)
• InChIKey: FMUGQNOQZMHXOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.382621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3949468
• LogD (pH = 7.4): 2.3950083
• Log P: 2.3950527
• 摩尔折射率: 88.058 cm^3
• 极化性: 31.371374 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 3.02
• LOG S: -4.36
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4