N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase编号: 409122
• 分子式: C24H21F2N5O2
• 平均质量: 449.4526464
• 单一同位素质量: 449.16633138
• SMILES: n1(c2c(cn1)C(NC(=O)CCn1c(=O)c3c(nc1)cccc3)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C24H21F2N5O2/c25-15-8-9-22(18(26)12-15)31-21-7-3-6-20(17(21)13-28-31)29-23(32)10-11-30-14-27-19-5-2-1-4-16(19)24(30)33/h1-2,4-5,8-9,12-14,20H,3,6-7,10-11H2,(H,29,32)
• InChIKey: QJZGCSYEENLDPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4-oxoquinazolin-3-yl)propanamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4-oxo-3(4H)-quinazolinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.877028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9262488
• LogD (pH = 7.4): 2.928698
• Log P: 2.9287295
• 摩尔折射率: 120.9194 cm^3
• 极化性: 44.330185 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.28
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5