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

• ChemBase编号: 371167
• 分子式: C21H18F2N6O
• 平均质量: 408.4040264
• 单一同位素质量: 408.15101567
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1c(F)cccc1F)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H18F2N6O/c1-27(12-15-6-8-16(9-7-15)29-11-3-10-24-29)21(30)20-14-28(26-25-20)13-17-18(22)4-2-5-19(17)23/h2-11,14H,12-13H2,1H3
• InChIKey: MUBRTVXDSOUGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-methyl-N-[4-(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): 3.5241842
• LogD (pH = 7.4): 3.5242407
• Log P: 3.5242414
• 摩尔折射率: 119.8379 cm^3
• 极化性: 40.184616 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: 2.69
• LOG S: -4.99
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6