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

• ChemBase编号: 382727
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1ccc(F)cc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cc(nn1C)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O2/c1-14(2)17-12-18(22(3)21-17)19(24)23(10-5-11-25-4)13-15-6-8-16(20)9-7-15/h6-9,12,14H,5,10-11,13H2,1-4H3
• InChIKey: MRVKIKIPZYEGHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8740776
• LogD (pH = 7.4): 2.87415
• Log P: 2.874151
• 摩尔折射率: 108.2415 cm^3
• 极化性: 36.349457 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.08
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8