1-ethyl-N-(2-hydroxy-2-phenylethyl)-5-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 374631
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(CC(c2ccccc2)O)Cc2ccncc2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N(CC(c1ccccc1)O)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-3-25-16(2)19(13-23-25)21(27)24(14-17-9-11-22-12-10-17)15-20(26)18-7-5-4-6-8-18/h4-13,20,26H,3,14-15H2,1-2H3
• InChIKey: IASLYJQLJZIUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-hydroxy-2-phenylethyl)-5-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-(2-hydroxy-2-phenylethyl)-5-methyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-ethyl-N-(2-hydroxy-2-phenylethyl)-5-methyl-N-(pyridin-4-ylmethyl)-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): 1.7467622
• LogD (pH = 7.4): 1.8547863
• Log P: 1.8564065
• 摩尔折射率: 116.7623 cm^3
• 极化性: 39.76532 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.8
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7