N-[3-(cyclopentyloxy)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 660522
• 分子式: C13H18F3N3O2
• 平均质量: 305.2961296
• 单一同位素质量: 305.13511149
• SMILES: c1(cc([nH]n1)C(=O)NCCCOC1CCCC1)C(F)(F)F
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NCCCOC1CCCC1
• InChI: InChI=1S/C13H18F3N3O2/c14-13(15,16)11-8-10(18-19-11)12(20)17-6-3-7-21-9-4-1-2-5-9/h8-9H,1-7H2,(H,17,20)(H,18,19)
• InChIKey: VBJHWIPIIGVIKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(cyclopentyloxy)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.369346
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.90256
• LogD (pH = 7.4): 1.8599995
• Log P: 1.9031322
• 摩尔折射率: 71.5218 cm^3
• 极化性: 25.984463 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.8
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7