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

• ChemBase编号: 587118
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CCCC)n[nH]cc1
• Canonical SMILES: CCCCN(C(=O)c1cc[nH]n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H18FN3O/c1-2-3-10-19(15(20)14-8-9-17-18-14)11-12-4-6-13(16)7-5-12/h4-9H,2-3,10-11H2,1H3,(H,17,18)
• InChIKey: CYIZCUIHYYEWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-butyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-butyl-N-(4-fluorobenzyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.297982
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1523378
• LogD (pH = 7.4): 3.1518018
• Log P: 3.1523466
• 摩尔折射率: 76.9478 cm^3
• 极化性: 28.450777 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.26
• LOG S: -3.99
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6