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

• ChemBase编号: 432845
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1nnn(c1)Cc1ccccc1F)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H21FN6O/c1-13(2)25(10-14-8-20-23(3)9-14)18(26)17-12-24(22-21-17)11-15-6-4-5-7-16(15)19/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: SRHWQUTXEBWRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-isopropyl-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): 2.4968836
• LogD (pH = 7.4): 2.496963
• Log P: 2.496964
• 摩尔折射率: 119.3306 cm^3
• 极化性: 35.698517 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: 1.44
• LOG S: -3.42
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5