3-(4-fluorophenyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 333026
• 分子式: C20H16FN5O2
• 平均质量: 377.3717432
• 单一同位素质量: 377.128803
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H16FN5O2/c21-13-7-5-12(6-8-13)16-11-17(26-25-16)20(28)22-10-9-18-23-15-4-2-1-3-14(15)19(27)24-18/h1-8,11H,9-10H2,(H,22,28)(H,25,26)(H,23,24,27)
• InChIKey: TUANWSQMEWNDTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.304551
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1559145
• LogD (pH = 7.4): 2.1543572
• Log P: 2.1593072
• 摩尔折射率: 104.1088 cm^3
• 极化性: 38.524597 Å^3
• 极化表面积: 99.24 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: 3
• Log P: 1.07
• LOG S: -2.87
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5