N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 665778
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: n1(c(c(cn1)C(NC(=O)c1[nH]ccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NC(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H20N4O/c1-14(24-21(26)19-10-6-12-22-19)18-13-23-25(15(18)2)20-11-5-8-16-7-3-4-9-17(16)20/h3-14,22H,1-2H3,(H,24,26)
• InChIKey: ZEBNRQUTUHBPPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}-1H-pyrrole-2-carboxamide
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.78526
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4632592
• LogD (pH = 7.4): 3.4633508
• Log P: 3.4633522
• 摩尔折射率: 103.6624 cm^3
• 极化性: 40.5403 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.32
• LOG S: -5.4
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4