3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 655706
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-25-11-5-8-19(25)17-12-18(24-23-17)20(27)21-10-9-15-13-22-26(14-15)16-6-3-2-4-7-16/h2-8,11-14H,9-10H2,1H3,(H,21,27)(H,23,24)
• InChIKey: IJFGAAKUPIGKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.377362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.62723
• LogD (pH = 7.4): 2.622897
• Log P: 2.6273372
• 摩尔折射率: 105.6245 cm^3
• 极化性: 40.752438 Å^3
• 极化表面积: 80.53 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: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.02
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 6