5-{[benzyl(methyl)amino]methyl}-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 436740
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1n[nH]c2c1CCC2)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-25(12-14-6-3-2-4-7-14)13-15-10-18(24-27-15)20(26)21-11-19-16-8-5-9-17(16)22-23-19/h2-4,6-7,10H,5,8-9,11-13H2,1H3,(H,21,26)(H,22,23)
• InChIKey: HJDWAEGKEXYWBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.044501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.701234
• LogD (pH = 7.4): 2.1031055
• Log P: 2.265737
• 摩尔折射率: 104.8264 cm^3
• 极化性: 38.684143 Å^3
• 极化表面积: 87.05 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: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.77
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 7