N-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 399348
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1ccc(F)cc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cc(nn1C)CCC)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O/c1-4-6-12-23(14-15-8-10-16(20)11-9-15)19(24)18-13-17(7-5-2)21-22(18)3/h8-11,13H,4-7,12,14H2,1-3H3
• InChIKey: SSUTXNHCWVSXQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-butyl-N-[(4-fluorophenyl)methyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-butyl-N-(4-fluorobenzyl)-1-methyl-3-propyl-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): 4.0865593
• LogD (pH = 7.4): 4.086647
• Log P: 4.086648
• 摩尔折射率: 106.2327 cm^3
• 极化性: 35.637226 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.29
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 8