2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide

• ChemBase编号: 520176
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(nc(c(c1C)CC(=O)NCCNC(=O)c1cnccc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-15-19(16(2)26(25-15)18-8-4-3-5-9-18)13-20(27)23-11-12-24-21(28)17-7-6-10-22-14-17/h3-10,14H,11-13H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: KSLSUJQKDZYJOW-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-[2-(pyridin-3-ylformamido)ethyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• 别名: N-(2-{[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.812895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0968392
• LogD (pH = 7.4): 1.1027662
• Log P: 1.1028423
• 摩尔折射率: 108.0946 cm^3
• 极化性: 41.03034 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 1.45
• LOG S: -3.19
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7