N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-3-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 862651
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)Nc2cc(c(NC(=O)C(C)(C)C)cc2)OC)c(n[nH]c1)C(C)C
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)c1c[nH]nc1C(C)C
• InChI: InChI=1S/C19H26N4O3/c1-11(2)16-13(10-20-23-16)17(24)21-12-7-8-14(15(9-12)26-6)22-18(25)19(3,4)5/h7-11H,1-6H3,(H,20,23)(H,21,24)(H,22,25)
• InChIKey: RONCAXKCZJJBNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-3-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-3-isopropyl-1H-pyrazole-4-carboxamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methoxyphenyl}-3-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.484857
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6236222
• LogD (pH = 7.4): 3.6202502
• Log P: 3.6237824
• 摩尔折射率: 104.1004 cm^3
• 极化性: 38.132374 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: 1.86
• LOG S: -3.4
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6