2-(carbamoylamino)-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 744831
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(c(cn1)C(NC(=O)CNC(=O)N)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc2c1cccc2)C)CNC(=O)N
• InChI: InChI=1S/C19H21N5O2/c1-12(23-18(25)11-21-19(20)26)16-10-22-24(13(16)2)17-9-5-7-14-6-3-4-8-15(14)17/h3-10,12H,11H2,1-2H3,(H,23,25)(H3,20,21,26)
• InChIKey: HGHHLQCUUJTDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-[(aminocarbonyl)amino]-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.084939
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1703707
• LogD (pH = 7.4): 1.1704625
• Log P: 1.1704637
• 摩尔折射率: 99.8358 cm^3
• 极化性: 39.430145 Å^3
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.47
• LOG S: -3.02
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 5