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

• ChemBase编号: 471983
• 分子式: C16H17FN6O
• 平均质量: 328.3441832
• 单一同位素质量: 328.14478741
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1nnn(c1)Cc1ccccc1F)C
• InChI: InChI=1S/C16H17FN6O/c1-21(8-12-7-18-22(2)9-12)16(24)15-11-23(20-19-15)10-13-5-3-4-6-14(13)17/h3-7,9,11H,8,10H2,1-2H3
• InChIKey: VMFATMVZRXWQRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7235005
• LogD (pH = 7.4): 1.72358
• Log P: 1.723581
• 摩尔折射率: 110.1632 cm^3
• 极化性: 32.03947 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.61
• LOG S: -3.01
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5