N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-2-(4-{thieno[3,2-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 717166
• 分子式: C21H17N7OS
• 平均质量: 415.47098
• 单一同位素质量: 415.1215292
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)Cn1ncc(c2c3sccc3ncn2)c1
• Canonical SMILES: O=C(Nc1n(C)ncc1c1ccccc1)Cn1ncc(c1)c1ncnc2c1scc2
• InChI: InChI=1S/C21H17N7OS/c1-27-21(16(10-24-27)14-5-3-2-4-6-14)26-18(29)12-28-11-15(9-25-28)19-20-17(7-8-30-20)22-13-23-19/h2-11,13H,12H2,1H3,(H,26,29)
• InChIKey: PEJIDYFUJUPHIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-2-(4-{thieno[3,2-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(2-methyl-4-phenylpyrazol-3-yl)-2-(4-{thieno[3,2-d]pyrimidin-4-yl}pyrazol-1-yl)acetamide
• 别名: N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-2-(4-thieno[3,2-d]pyrimidin-4-yl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.901757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8491433
• LogD (pH = 7.4): 2.8492057
• Log P: 2.8492079
• 摩尔折射率: 137.0128 cm^3
• 极化性: 46.501717 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.81
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7