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

• ChemBase编号: 687791
• 分子式: C23H23FN6O
• 平均质量: 418.4667232
• 单一同位素质量: 418.19173761
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C23H23FN6O/c1-16-11-17(2)30(26-16)21-6-4-5-19(12-21)13-28(3)23(31)22-15-29(27-25-22)14-18-7-9-20(24)10-8-18/h4-12,15H,13-14H2,1-3H3
• InChIKey: QFCYFNROEPPECU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-[(4-fluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1-[(4-fluorophenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1-(4-fluorobenzyl)-N-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): 3.7111566
• LogD (pH = 7.4): 3.7124543
• Log P: 3.712471
• 摩尔折射率: 129.3627 cm^3
• 极化性: 43.991 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: 3.08
• LOG S: -6.05
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6