N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 603071
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC1(c2c(F)cccc2)CCCC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C19H24FN3O/c1-2-7-14-12-17(23-22-14)18(24)21-13-19(10-5-6-11-19)15-8-3-4-9-16(15)20/h3-4,8-9,12H,2,5-7,10-11,13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: HSDJMTAFFVLOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.797743
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8722954
• LogD (pH = 7.4): 3.8707497
• Log P: 3.8724434
• 摩尔折射率: 93.2709 cm^3
• 极化性: 34.99471 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.66
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6