2-{[(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)carbamoyl]amino}acetamide

• ChemBase编号: 757891
• 分子式: C10H17N5O2
• 平均质量: 239.27428
• 单一同位素质量: 239.13822481
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)NCC(=O)N
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)NCC(=O)N)C
• InChI: InChI=1S/C10H17N5O2/c1-4-7-6(2)9(15(3)14-7)13-10(17)12-5-8(11)16/h4-5H2,1-3H3,(H2,11,16)(H2,12,13,17)
• InChIKey: GEMHIBNMRBQJFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)carbamoyl]amino}acetamide
• IUPAC传统名: 2-{[(5-ethyl-2,4-dimethylpyrazol-3-yl)carbamoyl]amino}acetamide
• 别名: N~2~-{[(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)amino]carbonyl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.87963
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.36579463
• LogD (pH = 7.4): -0.3653993
• Log P: -0.36539412
• 摩尔折射率: 74.8175 cm^3
• 极化性: 23.421854 Å^3
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.13
• LOG S: -2.15
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 4