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

• ChemBase编号: 647652
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C)C
• InChI: InChI=1S/C19H23N5O3/c1-4-27-10-9-24-16(11-13(2)22-24)19(26)23(3)12-17-20-15-8-6-5-7-14(15)18(25)21-17/h5-8,11H,4,9-10,12H2,1-3H3,(H,20,21,25)
• InChIKey: NUMDAASUIBEVLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6486845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5345438
• LogD (pH = 7.4): 0.53295255
• Log P: 0.53507155
• 摩尔折射率: 114.9251 cm^3
• 极化性: 37.693745 Å^3
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.04
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7