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

• ChemBase编号: 724619
• 分子式: C22H27FN6O
• 平均质量: 410.4877832
• 单一同位素质量: 410.22303773
• SMILES: n1(nc(c(c1C)CNC(=O)c1nnn(c1)CC1CCCCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(=O)c1nnn(c1)CC1CCCCC1)C
• InChI: InChI=1S/C22H27FN6O/c1-15-20(16(2)29(26-15)19-10-8-18(23)9-11-19)12-24-22(30)21-14-28(27-25-21)13-17-6-4-3-5-7-17/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,24,30)
• InChIKey: GEVJNMKNEDOJKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.606748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.877777
• LogD (pH = 7.4): 3.8785708
• Log P: 3.8786051
• 摩尔折射率: 125.5984 cm^3
• 极化性: 42.892406 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 4.17
• LOG S: -7.07
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6