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

• ChemBase编号: 314916
• 分子式: C21H19FN6O
• 平均质量: 390.4135632
• 单一同位素质量: 390.16043748
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1F)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H19FN6O/c1-26(13-16-6-4-8-18(12-16)28-11-5-10-23-28)21(29)20-15-27(25-24-20)14-17-7-2-3-9-19(17)22/h2-12,15H,13-14H2,1H3
• InChIKey: SMCHEPPDTFOJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-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): 3.3814821
• LogD (pH = 7.4): 3.3815386
• Log P: 3.3815393
• 摩尔折射率: 119.6215 cm^3
• 极化性: 40.473305 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.8
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6