N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 395789
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C15H15N5O2/c1-10-16-6-7-20(10)12-4-2-11(3-5-12)9-17-15(22)13-8-14(21)19-18-13/h2-8H,9H2,1H3,(H,17,22)(H2,18,19,21)
• InChIKey: CEYHYESONINGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.9586606
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.67086
• LogD (pH = 7.4): -1.4862792
• Log P: -1.7910466
• 摩尔折射率: 102.6675 cm^3
• 极化性: 30.975105 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 0.4
• LOG S: -1.71
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 4