1-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(1-methyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 424672
• 分子式: C12H13F2N5O2
• 平均质量: 297.2607264
• 单一同位素质量: 297.10373112
• SMILES: c1(ncn(n1)C)NC(=O)NCc1c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)Nc1ncn(n1)C)F
• InChI: InChI=1S/C12H13F2N5O2/c1-19-6-16-11(18-19)17-12(20)15-5-7-8(13)3-4-9(21-2)10(7)14/h3-4,6H,5H2,1-2H3,(H2,15,17,18,20)
• InChIKey: GSEXBGFSJYAMEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(1-methyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(1-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-N'-(1-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.676318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3734186
• LogD (pH = 7.4): 1.373397
• Log P: 1.3734189
• 摩尔折射率: 84.0265 cm^3
• 极化性: 25.761505 Å^3
• 极化表面积: 81.07 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: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.81
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4