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

• ChemBase编号: 738724
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCn1cccc1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCCn1cccc1)C
• InChI: InChI=1S/C15H22N4O/c1-12(2)10-13-11-14(18(3)17-13)15(20)16-6-9-19-7-4-5-8-19/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,16,20)
• InChIKey: UBFACCZBUNXRFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.421203
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0641103
• LogD (pH = 7.4): 2.064197
• Log P: 2.0641983
• 摩尔折射率: 90.9265 cm^3
• 极化性: 30.008638 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.59
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6