N-(2-hydroxy-2-phenylethyl)-3-methyl-1-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 619177
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N(CC(c2ccccc2)O)Cc2ccncc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(CC(c1ccccc1)O)Cc1ccncc1)C
• InChI: InChI=1S/C22H26N4O2/c1-3-13-26-15-20(17(2)24-26)22(28)25(14-18-9-11-23-12-10-18)16-21(27)19-7-5-4-6-8-19/h4-12,15,21,27H,3,13-14,16H2,1-2H3
• InChIKey: CBAWYDGRSNZSDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-3-methyl-1-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-3-methyl-1-propyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-3-methyl-1-propyl-N-(4-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2010038
• LogD (pH = 7.4): 2.3091164
• Log P: 2.3107376
• 摩尔折射率: 120.7281 cm^3
• 极化性: 41.60479 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.36
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8