N-(2-hydroxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 492440
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(nn1C)c1c(C)nn(c1C)C)Cc1ccccc1C
• InChI: InChI=1S/C21H27N5O2/c1-14-8-6-7-9-17(14)13-26(10-11-27)21(28)19-12-18(23-25(19)5)20-15(2)22-24(4)16(20)3/h6-9,12,27H,10-11,13H2,1-5H3
• InChIKey: KBXUHCUXBSETSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-methyl-N-[(2-methylphenyl)methyl]-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-(2-hydroxyethyl)-1,1',3',5'-tetramethyl-N-(2-methylbenzyl)-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9577329
• LogD (pH = 7.4): 1.9587462
• Log P: 1.9587592
• 摩尔折射率: 133.0656 cm^3
• 极化性: 42.287197 Å^3
• 极化表面积: 76.18 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: 1
• Log P: 0.91
• LOG S: -2.76
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6