2-{[2-(5-tert-butyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 748390
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c2n(Cc3[nH]c(=O)c4c(n3)cccc4)ccn2)n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=c1[nH]c(Cn2ccnc2c2n[nH]c(c2)C(C)(C)C)nc2c1cccc2
• InChI: InChI=1S/C19H20N6O/c1-19(2,3)15-10-14(23-24-15)17-20-8-9-25(17)11-16-21-13-7-5-4-6-12(13)18(26)22-16/h4-10H,11H2,1-3H3,(H,23,24)(H,21,22,26)
• InChIKey: GMXQCQVSKGSUHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(5-tert-butyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{[2-(5-tert-butyl-1H-pyrazol-3-yl)imidazol-1-yl]methyl}-3H-quinazolin-4-one
• 别名: 2-{[2-(5-tert-butyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]methyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.589111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6342025
• LogD (pH = 7.4): 2.7292178
• Log P: 2.7330832
• 摩尔折射率: 111.7007 cm^3
• 极化性: 37.599556 Å^3
• 极化表面积: 87.96 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.21
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 4