N-(1-ethyl-1H-pyrazol-5-yl)-2-[4-(2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 540255
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c12c(=O)[nH]c(nc1ccc(c1cn(nc1)CC(=O)Nc1n(ncc1)CC)c2)C
• Canonical SMILES: CCn1nccc1NC(=O)Cn1ncc(c1)c1ccc2c(c1)c(=O)[nH]c(n2)C
• InChI: InChI=1S/C19H19N7O2/c1-3-26-17(6-7-20-26)24-18(27)11-25-10-14(9-21-25)13-4-5-16-15(8-13)19(28)23-12(2)22-16/h4-10H,3,11H2,1-2H3,(H,24,27)(H,22,23,28)
• InChIKey: MSWZIBHVHZPJOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-pyrazol-5-yl)-2-[4-(2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(2-ethylpyrazol-3-yl)-2-[4-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-1-yl]acetamide
• 别名: N-(1-ethyl-1H-pyrazol-5-yl)-2-[4-(2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.9516115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.63130265
• LogD (pH = 7.4): 0.63384604
• Log P: 0.63477015
• 摩尔折射率: 128.6967 cm^3
• 极化性: 39.4746 Å^3
• 极化表面积: 106.2 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: 2
• Log P: 0.82
• LOG S: -2.65
• 极化表面积: 110.49 Å^2
• 可自由旋转的化学键: 5