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

• ChemBase编号: 330130
• 分子式: C22H19F2N5O
• 平均质量: 407.4159664
• 单一同位素质量: 407.15576669
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1n[nH]c3c1cccc3)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(Cc1n[nH]c2c1cccc2)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C22H19F2N5O/c23-13-8-14(24)10-15(9-13)29-21-7-3-6-18(17(21)12-25-29)26-22(30)11-20-16-4-1-2-5-19(16)27-28-20/h1-2,4-5,8-10,12,18H,3,6-7,11H2,(H,26,30)(H,27,28)
• InChIKey: LBEYQETYBBOLIM-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-(1H-indazol-3-yl)acetamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(1H-indazol-3-yl)acetamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-indazol-3-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5851336
• LogD (pH = 7.4): 3.585199
• Log P: 3.5852218
• 摩尔折射率: 109.348 cm^3
• 极化性: 42.07175 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.688992

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -6.55
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4