1-{[3-(difluoromethoxy)phenyl]methyl}-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 578203
• 分子式: C15H19F2N5O2
• 平均质量: 339.3404664
• 单一同位素质量: 339.15068131
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1cc(OC(F)F)ccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C15H19F2N5O2/c1-9(2)22-10(3)19-14(21-22)20-15(23)18-8-11-5-4-6-12(7-11)24-13(16)17/h4-7,9,13H,8H2,1-3H3,(H2,18,20,21,23)
• InChIKey: XTMVYWWUXLJRKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(difluoromethoxy)phenyl]methyl}-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-{[3-(difluoromethoxy)phenyl]methyl}-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-[3-(difluoromethoxy)benzyl]-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.682769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9112203
• LogD (pH = 7.4): 2.9111993
• Log P: 2.911221
• 摩尔折射率: 97.2107 cm^3
• 极化性: 31.186378 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.2
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5