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

• ChemBase编号: 705648
• 分子式: C23H23FN6O
• 平均质量: 418.4667232
• 单一同位素质量: 418.19173761
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1nnn(c1)CCCc1ccccc1)C
• InChI: InChI=1S/C23H23FN6O/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/h2-4,6-7,9-12,14,16-17H,5,8,13,15H2,1H3
• InChIKey: CNMXLQRXZOPHFG-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-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 128.9775 cm^3
• 极化性: 44.074436 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.114738
• LogD (pH = 7.4): 4.114769
• Log P: 4.1147695

Provided by Chembridge

• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 3.45
• LOG S: -6.13