1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

• ChemBase编号: 773599
• 分子式: C14H17F2N5O2
• 平均质量: 325.3138864
• 单一同位素质量: 325.13503125
• SMILES: n1nccn1CCCNC(=O)Nc1c(cc(OC(F)F)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)OC(F)F)NCCCn1nncc1
• InChI: InChI=1S/C14H17F2N5O2/c1-10-9-11(23-13(15)16)3-4-12(10)19-14(22)17-5-2-7-21-8-6-18-20-21/h3-4,6,8-9,13H,2,5,7H2,1H3,(H2,17,19,22)
• InChIKey: WORWUZSDUOXWGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.233642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2922523
• LogD (pH = 7.4): 2.2922597
• Log P: 2.29226
• 摩尔折射率: 92.2225 cm^3
• 极化性: 29.448387 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.69
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7