N-[2-({[1-(butan-2-yl)-3-methyl-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]acetamide

• ChemBase编号: 645842
• 分子式: C13H23N5O2
• 平均质量: 281.35402
• 单一同位素质量: 281.185175
• SMILES: c1(n(nc(c1)C)C(CC)C)NC(=O)NCCNC(=O)C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)NCCNC(=O)C)C)C
• InChI: InChI=1S/C13H23N5O2/c1-5-10(3)18-12(8-9(2)17-18)16-13(20)15-7-6-14-11(4)19/h8,10H,5-7H2,1-4H3,(H,14,19)(H2,15,16,20)
• InChIKey: KJMSIFGBIACMGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[1-(butan-2-yl)-3-methyl-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]acetamide
• IUPAC传统名: N-[2-({[5-methyl-2-(sec-butyl)pyrazol-3-yl]carbamoyl}amino)ethyl]acetamide
• 别名: N-[2-({[(1-sec-butyl-3-methyl-1H-pyrazol-5-yl)amino]carbonyl}amino)ethyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3
• Log P: 0.64
• LOG S: -1.8

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.298574
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.066868305
• LogD (pH = 7.4): 0.0673692
• Log P: 0.06737612
• 摩尔折射率: 88.3276 cm^3
• 极化性: 28.980885 Å^3
• 极化表面积: 88.05 Å^2