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

• ChemBase编号: 339701
• 分子式: C25H21FN6O
• 平均质量: 440.4722432
• 单一同位素质量: 440.17608754
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C25H21FN6O/c1-30(14-18-13-27-32(15-18)22-11-9-21(26)10-12-22)25(33)24-17-31(29-28-24)16-20-7-4-6-19-5-2-3-8-23(19)20/h2-13,15,17H,14,16H2,1H3
• InChIKey: WURZVIPYKODHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(1-naphthylmethyl)-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): 4.3709846
• LogD (pH = 7.4): 4.371016
• Log P: 4.371016
• 摩尔折射率: 136.0717 cm^3
• 极化性: 47.954823 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: 3.92
• LOG S: -5.97
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6