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

• ChemBase编号: 727279
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H23N5O2/c26-19(15-12-22-25-18(15)13-6-2-1-3-7-13)21-11-10-17-23-16-9-5-4-8-14(16)20(27)24-17/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,21,26)(H,22,25)(H,23,24,27)
• InChIKey: QIGCOFFAXJEEOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 2.7
• LOG S: -4.17
• 极化表面积: 103.53 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.762551
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3049607
• LogD (pH = 7.4): 2.3068624
• Log P: 2.3084009
• 摩尔折射率: 105.0444 cm^3
• 极化性: 38.166664 Å^3
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 5