2,4-difluoro-3-methoxy-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase编号: 733743
• 分子式: C15H18F2N4O2
• 平均质量: 324.3258264
• 单一同位素质量: 324.13978228
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1c(c(c(cc1)F)OC)F)C
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C15H18F2N4O2/c1-9(2)21-8-18-19-12(21)7-20(3)15(22)10-5-6-11(16)14(23-4)13(10)17/h5-6,8-9H,7H2,1-4H3
• InChIKey: GZSDULULCOYMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-difluoro-3-methoxy-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC传统名: 2,4-difluoro-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3-methoxy-N-methylbenzamide
• 别名: 2,4-difluoro-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-3-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1146355
• LogD (pH = 7.4): 1.1147463
• Log P: 1.1147478
• 摩尔折射率: 83.0005 cm^3
• 极化性: 29.845224 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.98
• LOG S: -2.4
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5