N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 685247
• 分子式: C14H21F3N4O
• 平均质量: 318.3379496
• 单一同位素质量: 318.16674597
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C(F)(F)F)CCN(C1CCCC1)C
• InChI: InChI=1S/C14H21F3N4O/c1-20(10-5-3-4-6-10)7-8-21(2)13(22)11-9-12(19-18-11)14(15,16)17/h9-10H,3-8H2,1-2H3,(H,18,19)
• InChIKey: ZFGQESCMISSNRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.2053602
• LogD (pH = 7.4): 0.15481636
• Log P: 0.94081074
• 摩尔折射率: 78.5287 cm^3
• 极化性: 28.53734 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.304418
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.44
• LOG S: -2.75
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3