N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 492191
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H21FN6O/c20-14-8-6-13(7-9-14)16-10-17(24-23-16)19(27)21-11-18-25-22-12-26(18)15-4-2-1-3-5-15/h6-10,12,15H,1-5,11H2,(H,21,27)(H,23,24)
• InChIKey: RUWKPXRMOZBINX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-5-(4-fluorophenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.425529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1890066
• LogD (pH = 7.4): 2.185212
• Log P: 2.1891894
• 摩尔折射率: 101.6001 cm^3
• 极化性: 38.202232 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.29
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5