N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

• ChemBase编号: 490280
• 分子式: C25H21F2N3O3
• 平均质量: 449.4493464
• 单一同位素质量: 449.15509799
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1c3c(oc(=O)c1)cc(cc3)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)C)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C25H21F2N3O3/c1-14-5-7-17-15(11-25(32)33-23(17)9-14)10-24(31)29-20-3-2-4-21-18(20)13-28-30(21)22-8-6-16(26)12-19(22)27/h5-9,11-13,20H,2-4,10H2,1H3,(H,29,31)
• InChIKey: ITXBQZQMUHQJAN-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]-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(7-methyl-2-oxochromen-4-yl)acetamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.91691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9857419
• LogD (pH = 7.4): 3.985817
• Log P: 3.985818
• 摩尔折射率: 119.4775 cm^3
• 极化性: 44.945026 Å^3
• 极化表面积: 73.22 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: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -6.9
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4