N-(1-methyl-1H-indazol-3-yl)-2-[4-(4-oxo-3,4-dihydroquinazolin-6-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 459316
• 分子式: C21H17N7O2
• 平均质量: 399.40538
• 单一同位素质量: 399.14437282
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c1)c1cc2c(=O)[nH]cnc2cc1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ncc(c1)c1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C21H17N7O2/c1-27-18-5-3-2-4-15(18)20(26-27)25-19(29)11-28-10-14(9-24-28)13-6-7-17-16(8-13)21(30)23-12-22-17/h2-10,12H,11H2,1H3,(H,22,23,30)(H,25,26,29)
• InChIKey: GLVKSMJNFIRULZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-3-yl)-2-[4-(4-oxo-3,4-dihydroquinazolin-6-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(1-methylindazol-3-yl)-2-[4-(4-oxo-3H-quinazolin-6-yl)pyrazol-1-yl]acetamide
• 别名: N-(1-methyl-1H-indazol-3-yl)-2-[4-(4-oxo-3,4-dihydroquinazolin-6-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.148375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7517495
• LogD (pH = 7.4): 1.752647
• Log P: 1.7533079
• 摩尔折射率: 136.8455 cm^3
• 极化性: 43.284058 Å^3
• 极化表面积: 106.2 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: 2
• Log P: 1.18
• LOG S: -3.12
• 极化表面积: 110.49 Å^2
• 可自由旋转的化学键: 4