N-(2-hydroxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(morpholin-4-yl)benzamide

• ChemBase编号: 427815
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cc(N2CCOCC2)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)N1CCOCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H24N4O3/c1-20-13-15(12-19-20)14-22(5-8-23)18(24)16-3-2-4-17(11-16)21-6-9-25-10-7-21/h2-4,11-13,23H,5-10,14H2,1H3
• InChIKey: ZVGODXCYAWQTJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6229302
• LogD (pH = 7.4): 0.62301177
• Log P: 0.62301284
• 摩尔折射率: 108.2412 cm^3
• 极化性: 35.959827 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -3.29
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6