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

• ChemBase编号: 343033
• 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)NCc1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)CNC(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C16H16F2N6O/c1-10-11(7-23(2)21-10)6-19-16(25)15-9-24(22-20-15)8-12-13(17)4-3-5-14(12)18/h3-5,7,9H,6,8H2,1-2H3,(H,19,25)
• InChIKey: IJWOZZZLMANWBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5902815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7732686
• LogD (pH = 7.4): 1.7739433
• Log P: 1.773977
• 摩尔折射率: 110.0744 cm^3
• 极化性: 31.735521 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -4.92
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5