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

• ChemBase编号: 717852
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1ccc(F)cc1)C1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1cc(nn1C)C(C)C)C1CCCCC1
• InChI: InChI=1S/C21H28FN3O/c1-15(2)19-13-20(24(3)23-19)21(26)25(18-7-5-4-6-8-18)14-16-9-11-17(22)12-10-16/h9-13,15,18H,4-8,14H2,1-3H3
• InChIKey: QYIMNVDXITUDBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.660364
• LogD (pH = 7.4): 4.660436
• Log P: 4.660437
• 摩尔折射率: 113.3468 cm^3
• 极化性: 38.590096 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.72
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5