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

• ChemBase编号: 517879
• 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)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C20H20N6O/c1-25-10-5-8-19(25)16-12-17(24-23-16)20(27)22-18(13-26-11-9-21-14-26)15-6-3-2-4-7-15/h2-12,14,18H,13H2,1H3,(H,22,27)(H,23,24)
• InChIKey: ZVCOJRDVQPDFBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.368728
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6883314
• LogD (pH = 7.4): 2.1482651
• Log P: 2.2195513
• 摩尔折射率: 104.1185 cm^3
• 极化性: 40.072983 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: 1.25
• LOG S: -2.9
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 6