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

• ChemBase编号: 661302
• 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)c1sc(cc1)C)C(=O)NCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H15N5O2S/c1-10-6-7-15(26-10)13-8-14(23-22-13)18(25)19-9-16-20-12-5-3-2-4-11(12)17(24)21-16/h2-8H,9H2,1H3,(H,19,25)(H,22,23)(H,20,21,24)
• InChIKey: CLNJRNXUNACTQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.902413
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.202009
• LogD (pH = 7.4): 2.189693
• Log P: 2.2026014
• 摩尔折射率: 101.1392 cm^3
• 极化性: 37.4596 Å^3
• 极化表面积: 99.24 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: 1.25
• LOG S: -2.93
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4