3-methyl-N-(3-methyl-1H-pyrazol-5-yl)-4-(morpholin-4-yl)benzamide

• ChemBase编号: 503760
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(NC(=O)c2cc(c(N3CCOCC3)cc2)C)cc(n[nH]1)C
• Canonical SMILES: Cc1n[nH]c(c1)NC(=O)c1ccc(c(c1)C)N1CCOCC1
• InChI: InChI=1S/C16H20N4O2/c1-11-9-13(16(21)17-15-10-12(2)18-19-15)3-4-14(11)20-5-7-22-8-6-20/h3-4,9-10H,5-8H2,1-2H3,(H2,17,18,19,21)
• InChIKey: NQQHCXPSBNKGIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(3-methyl-1H-pyrazol-5-yl)-4-(morpholin-4-yl)benzamide
• IUPAC传统名: 3-methyl-N-(5-methyl-2H-pyrazol-3-yl)-4-(morpholin-4-yl)benzamide
• 别名: 3-methyl-N-(3-methyl-1H-pyrazol-5-yl)-4-(4-morpholinyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.259071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9920367
• LogD (pH = 7.4): 1.9929234
• Log P: 1.9929405
• 摩尔折射率: 87.668 cm^3
• 极化性: 31.75174 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.37
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3