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

• ChemBase编号: 552911
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1c(F)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cc(nn1C)C(C)C)Cc1ccccc1F
• InChI: InChI=1S/C19H26FN3O/c1-5-6-11-23(13-15-9-7-8-10-16(15)20)19(24)18-12-17(14(2)3)21-22(18)4/h7-10,12,14H,5-6,11,13H2,1-4H3
• InChIKey: JOJIKXPRXVMLAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(2-fluorophenyl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-butyl-N-[(2-fluorophenyl)methyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-butyl-N-(2-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): 4.1849923
• LogD (pH = 7.4): 4.185065
• Log P: 4.1850657
• 摩尔折射率: 106.2062 cm^3
• 极化性: 35.63678 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.13
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7