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

• ChemBase编号: 414044
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N5O2/c1-24-9-5-8-17(24)15-10-16(23-22-15)18(25)20-11-14-12-26-19(21-14)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,20,25)(H,22,23)
• InChIKey: WKPZGDUCGFMECX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.371056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.300922
• LogD (pH = 7.4): 2.2964866
• Log P: 2.3009908
• 摩尔折射率: 107.7966 cm^3
• 极化性: 38.076424 Å^3
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.19
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 5