N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase编号: 437903
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: n1(c(c(cn1)C(NC(=O)CCn1c(=O)c2c(nc1)cccc2)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C24H25N5O2/c1-16-8-4-7-11-22(16)29-18(3)20(14-26-29)17(2)27-23(30)12-13-28-15-25-21-10-6-5-9-19(21)24(28)31/h4-11,14-15,17H,12-13H2,1-3H3,(H,27,30)
• InChIKey: JOSDKQDGTHLSAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-3-(4-oxoquinazolin-3-yl)propanamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(4-oxo-3(4H)-quinazolinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.127713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0174985
• LogD (pH = 7.4): 3.0199652
• Log P: 3.0199966
• 摩尔折射率: 122.883 cm^3
• 极化性: 45.588993 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.65
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6