1-[4-(difluoromethoxy)-2-methylphenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase编号: 454175
• 分子式: C13H15F2N5O2
• 平均质量: 311.2873064
• 单一同位素质量: 311.11938119
• SMILES: n1c(n[nH]c1C)CNC(=O)Nc1c(cc(OC(F)F)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)OC(F)F)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C13H15F2N5O2/c1-7-5-9(22-12(14)15)3-4-10(7)18-13(21)16-6-11-17-8(2)19-20-11/h3-5,12H,6H2,1-2H3,(H2,16,18,21)(H,17,19,20)
• InChIKey: KWXWZTRGTAMJCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045036
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.446484
• LogD (pH = 7.4): 2.4374878
• Log P: 2.4469404
• 摩尔折射率: 77.4332 cm^3
• 极化性: 27.558434 Å^3
• 极化表面积: 91.93 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: 0.84
• LOG S: -2.19
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5