3-(carbamoylmethoxy)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)benzamide

• ChemBase编号: 481561
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N(C(=O)c1cc(OCC(=O)N)ccc1)(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1cccc(c1)OCC(=O)N)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-13(2)9-22(11-14-8-20-21(3)10-14)18(24)15-5-4-6-16(7-15)25-12-17(19)23/h4-8,10,13H,9,11-12H2,1-3H3,(H2,19,23)
• InChIKey: NLKUKPJBQWLPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoylmethoxy)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)benzamide
• IUPAC传统名: 3-(carbamoylmethoxy)-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: 3-(2-amino-2-oxoethoxy)-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.06522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1811635
• LogD (pH = 7.4): 1.1812431
• Log P: 1.181244
• 摩尔折射率: 106.56 cm^3
• 极化性: 36.11753 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.63
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 8