N-(2,3-dihydroxypropyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylbenzamide

• ChemBase编号: 376032
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(CC(O)CO)C)cc1
• Canonical SMILES: OCC(CN(C(=O)c1ccc(cc1)n1nc(cc1C)C)C)O
• InChI: InChI=1S/C16H21N3O3/c1-11-8-12(2)19(17-11)14-6-4-13(5-7-14)16(22)18(3)9-15(21)10-20/h4-8,15,20-21H,9-10H2,1-3H3
• InChIKey: XAWZQBPIZIWPHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylbenzamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
• 别名: N-(2,3-dihydroxypropyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.982592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36623663
• LogD (pH = 7.4): 0.3675346
• Log P: 0.3675513
• 摩尔折射率: 85.2875 cm^3
• 极化性: 32.373543 Å^3
• 极化表面积: 78.59 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: 2
• Log P: 1.44
• LOG S: -2.65
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5