N,5-dimethyl-2-(2-methylpropanamido)-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

• ChemBase编号: 563385
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N(CCCn2nccc2)C)c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1C(=O)N(CCCn1cccn1)C)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)18(24)21-17-8-7-15(3)13-16(17)19(25)22(4)10-6-12-23-11-5-9-20-23/h5,7-9,11,13-14H,6,10,12H2,1-4H3,(H,21,24)
• InChIKey: HXHLYUCGTACQEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-2-(2-methylpropanamido)-N-[3-(1H-pyrazol-1-yl)propyl]benzamide
• IUPAC传统名: N,5-dimethyl-2-(2-methylpropanamido)-N-[3-(pyrazol-1-yl)propyl]benzamide
• 别名: 2-(isobutyrylamino)-N,5-dimethyl-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.729582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2052965
• LogD (pH = 7.4): 3.205429
• Log P: 3.205433
• 摩尔折射率: 111.8932 cm^3
• 极化性: 37.25835 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.58
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7