4-methyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,3-oxazole-5-carboxamide

• ChemBase编号: 350978
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(C(=O)NCc2c(Cn3nccc3)cccc2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C16H16N4O2/c1-12-15(22-11-18-12)16(21)17-9-13-5-2-3-6-14(13)10-20-8-4-7-19-20/h2-8,11H,9-10H2,1H3,(H,17,21)
• InChIKey: SNVGRIHDGKVBKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-1,3-oxazole-5-carboxamide
• 别名: 4-methyl-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.057266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91750765
• LogD (pH = 7.4): 0.91762114
• Log P: 0.91763115
• 摩尔折射率: 93.3401 cm^3
• 极化性: 30.528614 Å^3
• 极化表面积: 72.95 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -3.61
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5