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

• ChemBase编号: 707093
• 分子式: C18H20F2N6O
• 平均质量: 374.3878064
• 单一同位素质量: 374.16666573
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NC(c1n(ccn1)C)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)NC(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C18H20F2N6O/c1-11(2)16(17-21-7-8-25(17)3)22-18(27)15-10-26(24-23-15)9-12-13(19)5-4-6-14(12)20/h4-8,10-11,16H,9H2,1-3H3,(H,22,27)
• InChIKey: BYKQXNFMUDFRPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.74656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3426821
• LogD (pH = 7.4): 2.8344855
• Log P: 2.8493788
• 摩尔折射率: 107.2475 cm^3
• 极化性: 35.457542 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.19
• LOG S: -2.95
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6