N-(2-hydroxyethyl)-3-(1-methyl-1H-pyrrol-2-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 608774
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(C/C=C/c1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1)c1cccn1C)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-23-11-6-10-19(23)17-15-18(22-21-17)20(26)24(13-14-25)12-5-9-16-7-3-2-4-8-16/h2-11,15,25H,12-14H2,1H3,(H,21,22)/b9-5+
• InChIKey: OGKAZFVRZNLVJI-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-(1-methyl-1H-pyrrol-2-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-(1-methylpyrrol-2-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-2H-pyrazole-3-carboxamide
• 别名: N-(2-hydroxyethyl)-3-(1-methyl-1H-pyrrol-2-yl)-N-[(2E)-3-phenyl-2-propen-1-yl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.341502
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3962755
• LogD (pH = 7.4): 2.3915274
• Log P: 2.396347
• 摩尔折射率: 104.0154 cm^3
• 极化性: 39.64922 Å^3
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.78
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 7