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

• ChemBase编号: 685887
• 分子式: C19H15N7OS
• 平均质量: 389.4337
• 单一同位素质量: 389.10587914
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c2c3sccc3ncn2)c1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ncc(c1)c1ncnc2c1scc2
• InChI: InChI=1S/C19H15N7OS/c1-25-15-5-3-2-4-13(15)19(24-25)23-16(27)10-26-9-12(8-22-26)17-18-14(6-7-28-18)20-11-21-17/h2-9,11H,10H2,1H3,(H,23,24,27)
• InChIKey: OKCOWGKVPVUVAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.12893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7259953
• LogD (pH = 7.4): 2.7259495
• Log P: 2.726027
• 摩尔折射率: 129.2645 cm^3
• 极化性: 43.04786 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.17
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6