1-[(2,6-difluorophenyl)methyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 715144
• 分子式: C16H16F2N6O
• 平均质量: 346.3346464
• 单一同位素质量: 346.1353656
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C16H16F2N6O/c1-22(7-11-6-19-23(2)8-11)16(25)15-10-24(21-20-15)9-12-13(17)4-3-5-14(12)18/h3-6,8,10H,7,9H2,1-2H3
• InChIKey: PVTGZOQOJQNMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8662025
• LogD (pH = 7.4): 1.866282
• Log P: 1.8662829
• 摩尔折射率: 110.3796 cm^3
• 极化性: 31.809633 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 0.75
• LOG S: -3.31
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5