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

• ChemBase编号: 455145
• 分子式: C20H21F2N5O
• 平均质量: 385.4104464
• 单一同位素质量: 385.17141676
• SMILES: n1(c2c(cn1)C(NC(=O)Cn1nc(cc1C)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H21F2N5O/c1-12-6-13(2)26(25-12)11-20(28)24-18-4-3-5-19-17(18)10-23-27(19)16-8-14(21)7-15(22)9-16/h6-10,18H,3-5,11H2,1-2H3,(H,24,28)
• InChIKey: XIIKJKRFJYSMLH-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-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.284533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4727378
• LogD (pH = 7.4): 2.4752984
• Log P: 2.475336
• 摩尔折射率: 113.1265 cm^3
• 极化性: 38.15808 Å^3
• 极化表面积: 64.74 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: 3.13
• LOG S: -6.69
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4