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

• ChemBase编号: 822057
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCn1cccc1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCCn1cccc1)C
• InChI: InChI=1S/C14H20N4O/c1-11(2)12-10-13(17(3)16-12)14(19)15-6-9-18-7-4-5-8-18/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,15,19)
• InChIKey: VWUKTDNJTXABEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.412203
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.87552
• LogD (pH = 7.4): 1.8755957
• Log P: 1.8755968
• 摩尔折射率: 86.3514 cm^3
• 极化性: 28.169056 Å^3
• 极化表面积: 51.85 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: 1.1
• LOG S: -2.04
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5