N-[1-(cyclohex-1-en-1-yl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 489950
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC(C1=CCCCC1)C)C(C)C
• InChI: InChI=1S/C17H27N3O/c1-5-20-16(11-15(19-20)12(2)3)17(21)18-13(4)14-9-7-6-8-10-14/h9,11-13H,5-8,10H2,1-4H3,(H,18,21)
• InChIKey: QBFFARKUJWZWAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[1-(1-cyclohexen-1-yl)ethyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.528679
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.330285
• LogD (pH = 7.4): 3.3303552
• Log P: 3.3303561
• 摩尔折射率: 98.2923 cm^3
• 极化性: 32.78311 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.13
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5