4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-hydroxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 369081
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1ccc(n2nc(cc2C)C)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)n1nc(cc1C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H27N5O2/c1-14-12-15(2)26(22-14)19-8-6-18(7-9-19)21(28)25(10-11-27)13-20-16(3)23-24(5)17(20)4/h6-9,12,27H,10-11,13H2,1-5H3
• InChIKey: XPLVABFXFZJJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-hydroxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.572951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.477765
• LogD (pH = 7.4): 1.4811082
• Log P: 1.4811509
• 摩尔折射率: 122.5822 cm^3
• 极化性: 41.589787 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: 1.41
• LOG S: -3.19
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6