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

• ChemBase编号: 570553
• 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(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C16H16F2N6O/c1-10-6-19-15(20-10)9-23(2)16(25)14-8-24(22-21-14)7-11-12(17)4-3-5-13(11)18/h3-6,8H,7,9H2,1-2H3,(H,19,20)
• InChIKey: HVRHRYZSOZCXHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89619684
• LogD (pH = 7.4): 1.5052857
• Log P: 1.5244895
• 摩尔折射率: 98.3495 cm^3
• 极化性: 31.821186 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -4.32
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5