N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(quinazolin-4-yloxy)acetamide

• ChemBase编号: 589379
• 分子式: C23H19F2N5O2
• 平均质量: 435.4260664
• 单一同位素质量: 435.15068131
• SMILES: n1(c2c(cn1)C(NC(=O)COc1c3c(ncn1)cccc3)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(F)cc(c1)F)COc1ncnc2c1cccc2
• InChI: InChI=1S/C23H19F2N5O2/c24-14-8-15(25)10-16(9-14)30-21-7-3-6-20(18(21)11-28-30)29-22(31)12-32-23-17-4-1-2-5-19(17)26-13-27-23/h1-2,4-5,8-11,13,20H,3,6-7,12H2,(H,29,31)
• InChIKey: LMUCIMIRFBOCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(quinazolin-4-yloxy)acetamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(quinazolin-4-yloxy)acetamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-quinazolinyloxy)acetamide

理论计算性质

JChem

• Acid pKa: 11.954344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6046977
• LogD (pH = 7.4): 3.6051311
• Log P: 3.6051476
• 摩尔折射率: 114.0011 cm^3
• 极化性: 44.185318 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 4.01
• LOG S: -6.65
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5