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

• ChemBase编号: 460636
• 分子式: C23H21FN6O
• 平均质量: 416.4508432
• 单一同位素质量: 416.17608754
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C23H21FN6O/c1-28(15-19-14-25-30(16-19)21-11-9-20(24)10-12-21)23(31)22-17-29(27-26-22)13-5-8-18-6-3-2-4-7-18/h2-12,14,16-17H,13,15H2,1H3/b8-5+
• InChIKey: WLHMUVAWFNOUGE-VMPITWQZSA-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-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-[(2E)-3-phenyl-2-propen-1-yl]-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): 3.9914236
• LogD (pH = 7.4): 3.9914548
• Log P: 3.991455
• 摩尔折射率: 129.9401 cm^3
• 极化性: 44.057182 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 3.35
• LOG S: -6.11
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7