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

• ChemBase编号: 458704
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)c1cccs1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H17N5O2S/c1-23(11-17-20-13-7-4-3-6-12(13)18(25)21-17)19(26)15-10-14(22-24(15)2)16-8-5-9-27-16/h3-10H,11H2,1-2H3,(H,20,21,25)
• InChIKey: WKXPWVRRQFXYFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.648684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9036736
• LogD (pH = 7.4): 1.9019743
• Log P: 1.9040927
• 摩尔折射率: 116.1956 cm^3
• 极化性: 39.29791 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.44
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4