2-{4-[(tert-butylcarbamoyl)amino]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 778264
• 分子式: C12H20N4O3
• 平均质量: 268.3122
• 单一同位素质量: 268.15354052
• SMILES: n1(nc(c(c1C)NC(=O)NC(C)(C)C)C)CC(=O)O
• Canonical SMILES: O=C(NC(C)(C)C)Nc1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C12H20N4O3/c1-7-10(13-11(19)14-12(3,4)5)8(2)16(15-7)6-9(17)18/h6H2,1-5H3,(H,17,18)(H2,13,14,19)
• InChIKey: MBADHZHYVSWXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(tert-butylcarbamoyl)amino]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: {4-[(tert-butylcarbamoyl)amino]-3,5-dimethylpyrazol-1-yl}acetic acid
• 别名: (4-{[(tert-butylamino)carbonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5103376
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7096069
• LogD (pH = 7.4): -3.0144856
• Log P: 0.06151186
• 摩尔折射率: 83.0292 cm^3
• 极化性: 26.487541 Å^3
• 极化表面积: 96.25 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: 4
• 质子供体: 3
• Log P: -0.05
• LOG S: -2.43
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4