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

• ChemBase编号: 733290
• 分子式: C13H23N3O3
• 平均质量: 269.34002
• 单一同位素质量: 269.17394161
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)c1cc(nn1C)CC(C)C)(CO)C
• InChI: InChI=1S/C13H23N3O3/c1-9(2)5-10-6-11(16(4)15-10)12(19)14-13(3,7-17)8-18/h6,9,17-18H,5,7-8H2,1-4H3,(H,14,19)
• InChIKey: GLJHUJFGWBBGNC-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-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.185203
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.081029676
• LogD (pH = 7.4): -0.08094431
• Log P: -0.08094315
• 摩尔折射率: 84.075 cm^3
• 极化性: 27.679771 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.29
• LOG S: -2.72
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6