1-ethyl-3-(2-methylpropyl)-N-[2-(1H-pyrrol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 620283
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCn1cccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCn1cccc1)CC(C)C
• InChI: InChI=1S/C16H24N4O/c1-4-20-15(12-14(18-20)11-13(2)3)16(21)17-7-10-19-8-5-6-9-19/h5-6,8-9,12-13H,4,7,10-11H2,1-3H3,(H,17,21)
• InChIKey: VMFVJXKJHKMKES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-[2-(1H-pyrrol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-[2-(pyrrol-1-yl)ethyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-[2-(1H-pyrrol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.403547
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.420924
• LogD (pH = 7.4): 2.421005
• Log P: 2.4210062
• 摩尔折射率: 95.6751 cm^3
• 极化性: 31.848598 Å^3
• 极化表面积: 51.85 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: 2
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.15
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 7