N-(2-hydroxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 341712
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(nn1C)C(C)C)Cc1ccccc1C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)16-11-17(20(4)19-16)18(23)21(9-10-22)12-15-8-6-5-7-14(15)3/h5-8,11,13,22H,9-10,12H2,1-4H3
• InChIKey: PJRJCOCTQDJYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-isopropyl-2-methyl-N-[(2-methylphenyl)methyl]pyrazole-3-carboxamide
• 别名: N-(2-hydroxyethyl)-3-isopropyl-1-methyl-N-(2-methylbenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.541711
• LogD (pH = 7.4): 2.5417833
• Log P: 2.5417843
• 摩尔折射率: 103.4497 cm^3
• 极化性: 34.681114 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.58
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6