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

• ChemBase编号: 845760
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cscc1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H15N5O2S/c1-23(9-16-19-13-5-3-2-4-12(13)17(24)20-16)18(25)15-8-14(21-22-15)11-6-7-26-10-11/h2-8,10H,9H2,1H3,(H,21,22)(H,19,20,24)
• InChIKey: FIGRQIVRDIZQMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.095509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7831987
• LogD (pH = 7.4): 1.7754865
• Log P: 1.7837105
• 摩尔折射率: 101.1955 cm^3
• 极化性: 37.53215 Å^3
• 极化表面积: 90.45 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: 0.55
• LOG S: -2.33
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4