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

• ChemBase编号: 684133
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)Cc1cc([nH]n1)C1CC1
• InChI: InChI=1S/C21H25N5O2/c1-25(12-15-6-4-3-5-7-15)14-18-11-20(24-28-18)21(27)26(2)13-17-10-19(23-22-17)16-8-9-16/h3-7,10-11,16H,8-9,12-14H2,1-2H3,(H,22,23)
• InChIKey: VTMPGYNFBJMSJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7773266
• LogD (pH = 7.4): 2.1786258
• Log P: 2.3409646
• 摩尔折射率: 109.1535 cm^3
• 极化性: 40.598972 Å^3
• 极化表面积: 78.26 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: 1
• Log P: 1.71
• LOG S: -3.86
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 8