N-[4-methoxy-2-(2-methylpropanamido)phenyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 789549
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)Nc1c(NC(=O)C(C)C)cc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H24N4O3/c1-10(2)14-9-16(22-21-14)18(24)19-13-7-6-12(25-5)8-15(13)20-17(23)11(3)4/h6-11H,1-5H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: KMBZUSAEEYHYNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methoxy-2-(2-methylpropanamido)phenyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-[4-methoxy-2-(2-methylpropanamido)phenyl]-2H-pyrazole-3-carboxamide
• 别名: N-[2-(isobutyrylamino)-4-methoxyphenyl]-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.440173
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9876583
• LogD (pH = 7.4): 2.9839242
• Log P: 2.9877694
• 摩尔折射率: 99.4769 cm^3
• 极化性: 36.296608 Å^3
• 极化表面积: 96.11 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: 4
• 质子供体: 3
• Log P: 2.82
• LOG S: -4.12
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6