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

• ChemBase编号: 356013
• 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)NC(c1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C16H16F2N6O/c1-10(11-6-19-23(2)7-11)20-16(25)15-9-24(22-21-15)8-12-13(17)4-3-5-14(12)18/h3-7,9-10H,8H2,1-2H3,(H,20,25)
• InChIKey: FVPFHWYVIKHEIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 31.80939 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.714714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.059105
• LogD (pH = 7.4): 2.0591624
• Log P: 2.059182
• 摩尔折射率: 109.9017 cm^3

Provided by Chembridge

• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -4.98