1-[(2,6-difluorophenyl)methyl]-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 623202
• 分子式: C17H18F2N6O2
• 平均质量: 376.3606264
• 单一同位素质量: 376.14593029
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C17H18F2N6O2/c1-24-16(6-7-20-24)15(10-27-2)21-17(26)14-9-25(23-22-14)8-11-12(18)4-3-5-13(11)19/h3-7,9,15H,8,10H2,1-2H3,(H,21,26)
• InChIKey: HKUWHKFKHHIXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.784132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5752985
• LogD (pH = 7.4): 1.5753825
• Log P: 1.5753995
• 摩尔折射率: 116.0741 cm^3
• 极化性: 34.383812 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.54
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7