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

• ChemBase编号: 616611
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C19H17N5O3/c1-11-7-8-16(27-11)14-9-15(23-22-14)19(26)24(2)10-17-20-13-6-4-3-5-12(13)18(25)21-17/h3-9H,10H2,1-2H3,(H,22,23)(H,20,21,25)
• InChIKey: AWFLCEXVEDFMTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.620564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2623669
• LogD (pH = 7.4): 1.2384753
• Log P: 1.2630765
• 摩尔折射率: 101.6303 cm^3
• 极化性: 37.515434 Å^3
• 极化表面积: 103.59 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: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.4
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 4