2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 698578
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nc(c(c1C)CC(=O)NCc1ncc(nc1)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1ncc(nc1)C
• InChI: InChI=1S/C19H21N5O/c1-13-10-21-16(11-20-13)12-22-19(25)9-18-14(2)23-24(15(18)3)17-7-5-4-6-8-17/h4-8,10-11H,9,12H2,1-3H3,(H,22,25)
• InChIKey: QXLWLBKAVASBRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(5-methyl-2-pyrazinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.845507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94553095
• LogD (pH = 7.4): 0.94643617
• Log P: 0.94644785
• 摩尔折射率: 96.5555 cm^3
• 极化性: 37.223423 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.62
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5