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

• ChemBase编号: 684156
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H16N6O2/c1-24-8-4-7-15(24)13-9-14(23-22-13)18(26)19-10-16-20-12-6-3-2-5-11(12)17(25)21-16/h2-9H,10H2,1H3,(H,19,26)(H,22,23)(H,20,21,25)
• InChIKey: DMBHXVRVTYHEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.187953
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0026355
• LogD (pH = 7.4): 0.99654716
• Log P: 1.0031538
• 摩尔折射率: 98.726 cm^3
• 极化性: 36.482304 Å^3
• 极化表面积: 104.17 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: 3
• Log P: 1.71
• LOG S: -3.2
• 极化表面积: 108.46 Å^2
• 可自由旋转的化学键: 4