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

• ChemBase编号: 613970
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)C(CO)CC)cc(n[nH]1)C(C)C
• Canonical SMILES: CCC(N(C(=O)c1[nH]nc(c1)C(C)C)Cc1ccc(cc1)F)CO
• InChI: InChI=1S/C18H24FN3O2/c1-4-15(11-23)22(10-13-5-7-14(19)8-6-13)18(24)17-9-16(12(2)3)20-21-17/h5-9,12,15,23H,4,10-11H2,1-3H3,(H,20,21)
• InChIKey: CNEXNISEWPKAQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.711665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9863608
• LogD (pH = 7.4): 2.984423
• Log P: 2.9864862
• 摩尔折射率: 92.3517 cm^3
• 极化性: 34.522575 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.41
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7