N-benzyl-N-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 683510
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1ccccc1)CC1CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N(Cc1ccccc1)CC1CCC1
• InChI: InChI=1S/C17H18F3N3O/c18-17(19,20)15-9-14(21-22-15)16(24)23(11-13-7-4-8-13)10-12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,21,22)
• InChIKey: VQJFQIQGBRRCMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-benzyl-N-(cyclobutylmethyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-benzyl-N-(cyclobutylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.334104
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7081206
• LogD (pH = 7.4): 3.6621614
• Log P: 3.7087412
• 摩尔折射率: 85.252 cm^3
• 极化性: 30.990284 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: 3.03
• LOG S: -4.25
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6