N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 490897
• 分子式: C21H26FN7O2
• 平均质量: 427.4752432
• 单一同位素质量: 427.21320133
• SMILES: n1(nc(c(c1C)CNC(=O)c1nnn(c1)CCN1CCOCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(=O)c1nnn(c1)CCN1CCOCC1)C
• InChI: InChI=1S/C21H26FN7O2/c1-15-19(16(2)29(25-15)18-5-3-17(22)4-6-18)13-23-21(30)20-14-28(26-24-20)8-7-27-9-11-31-12-10-27/h3-6,14H,7-13H2,1-2H3,(H,23,30)
• InChIKey: SLURPMSCMCRAKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.604957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6197323
• LogD (pH = 7.4): 1.5237155
• Log P: 1.5644659
• 摩尔折射率: 126.947 cm^3
• 极化性: 43.30785 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.38
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 7