N-(1,3-dihydroxy-2-methylpropan-2-yl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 337811
• 分子式: C12H21N3O3
• 平均质量: 255.31344
• 单一同位素质量: 255.15829155
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)c1cc(nn1C)C(C)C)(CO)C
• InChI: InChI=1S/C12H21N3O3/c1-8(2)9-5-10(15(4)14-9)11(18)13-12(3,6-16)7-17/h5,8,16-17H,6-7H2,1-4H3,(H,13,18)
• InChIKey: BLQLNENYQIHZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.181752
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.2696202
• LogD (pH = 7.4): -0.26954564
• Log P: -0.26954463
• 摩尔折射率: 79.4999 cm^3
• 极化性: 25.849682 Å^3
• 极化表面积: 87.38 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: 4
• 质子供体: 3
• Log P: -0.25
• LOG S: -2.16
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5