N-(2-hydroxyethyl)-N,5-dimethyl-1,3-diphenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 653732
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c(n(nc1c1ccccc1)c1ccccc1)C)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1c(nn(c1C)c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C20H21N3O2/c1-15-18(20(25)22(2)13-14-24)19(16-9-5-3-6-10-16)21-23(15)17-11-7-4-8-12-17/h3-12,24H,13-14H2,1-2H3
• InChIKey: GJFDAFPVMKAQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N,5-dimethyl-1,3-diphenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N,5-dimethyl-1,3-diphenylpyrazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-N,5-dimethyl-1,3-diphenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.57423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8995647
• LogD (pH = 7.4): 2.8995914
• Log P: 2.8995917
• 摩尔折射率: 99.4977 cm^3
• 极化性: 39.13249 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 3.24
• LOG S: -4.19
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5