N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 552572
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H17N5O3/c1-24-9-12-6-11(19-20-12)7-17-15(22)8-21-10-18-14-5-3-2-4-13(14)16(21)23/h2-6,10H,7-9H2,1H3,(H,17,22)(H,19,20)
• InChIKey: VYAPABHABOSJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.754963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25213453
• LogD (pH = 7.4): -0.25099197
• Log P: -0.25095853
• 摩尔折射率: 89.822 cm^3
• 极化性: 32.548164 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.29
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 6