N-{2-methoxy-4-[2-methyl-3-(1H-pyrazol-1-yl)propanamido]phenyl}-3-methylbutanamide

• ChemBase编号: 613261
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(C(Cn1nccc1)C)Nc1cc(c(NC(=O)CC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C19H26N4O3/c1-13(2)10-18(24)22-16-7-6-15(11-17(16)26-4)21-19(25)14(3)12-23-9-5-8-20-23/h5-9,11,13-14H,10,12H2,1-4H3,(H,21,25)(H,22,24)
• InChIKey: DJUFSIHLEFDXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methoxy-4-[2-methyl-3-(1H-pyrazol-1-yl)propanamido]phenyl}-3-methylbutanamide
• IUPAC传统名: N-{2-methoxy-4-[2-methyl-3-(pyrazol-1-yl)propanamido]phenyl}-3-methylbutanamide
• 别名: N-(2-methoxy-4-{[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]amino}phenyl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.531719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6054187
• LogD (pH = 7.4): 2.6055481
• Log P: 2.605553
• 摩尔折射率: 113.6999 cm^3
• 极化性: 38.2276 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 1.78
• LOG S: -3.33
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8