5-{[benzyl(methyl)amino]methyl}-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 605129
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NC(Cc1[nH]nc(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-14(9-17-10-15(2)22-23-17)21-20(26)19-11-18(27-24-19)13-25(3)12-16-7-5-4-6-8-16/h4-8,10-11,14H,9,12-13H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: ITZNFAIVXATENB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.335245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37462524
• LogD (pH = 7.4): 1.7777332
• Log P: 1.940392
• 摩尔折射率: 106.1891 cm^3
• 极化性: 39.485676 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.96
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 8