N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxo-1,2-dihydroquinazoline-4-carboxamide

• ChemBase编号: 763337
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)NCCc1n(ncc1)C
• Canonical SMILES: O=C(c1nc(=O)[nH]c2c1cccc2)NCCc1ccnn1C
• InChI: InChI=1S/C15H15N5O2/c1-20-10(7-9-17-20)6-8-16-14(21)13-11-4-2-3-5-12(11)18-15(22)19-13/h2-5,7,9H,6,8H2,1H3,(H,16,21)(H,18,19,22)
• InChIKey: YDJWSATYVJZHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxo-1,2-dihydroquinazoline-4-carboxamide
• IUPAC传统名: N-[2-(2-methylpyrazol-3-yl)ethyl]-2-oxo-1H-quinazoline-4-carboxamide
• 别名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxo-1,2-dihydroquinazoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.066579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.52300495
• LogD (pH = 7.4): 0.52224493
• Log P: 0.52313465
• 摩尔折射率: 93.7303 cm^3
• 极化性: 30.117214 Å^3
• 极化表面积: 88.38 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: 0.29
• LOG S: -2.93
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4