4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]benzamide

• ChemBase编号: 403529
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCc2[nH]c(=O)c3c(n2)cccc3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H21N5O2/c1-14-13-15(2)27(26-14)17-9-7-16(8-10-17)21(28)23-12-11-20-24-19-6-4-3-5-18(19)22(29)25-20/h3-10,13H,11-12H2,1-2H3,(H,23,28)(H,24,25,29)
• InChIKey: QOQSMAUDWACLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.896273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.171457
• LogD (pH = 7.4): 2.1750362
• Log P: 2.1760945
• 摩尔折射率: 113.6662 cm^3
• 极化性: 41.690502 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.13
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5