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

• ChemBase编号: 326009
• 分子式: C18H17F2N5O2
• 平均质量: 373.3566864
• 单一同位素质量: 373.13503125
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1nonc1C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(Cc1nonc1C)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C18H17F2N5O2/c1-10-15(24-27-23-10)8-18(26)22-14-3-2-4-16-12(14)9-21-25(16)17-6-5-11(19)7-13(17)20/h5-7,9,14H,2-4,8H2,1H3,(H,22,26)
• InChIKey: YOQLRTSRBGYKDZ-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-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.456183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9822993
• LogD (pH = 7.4): 1.9823711
• Log P: 1.9823754
• 摩尔折射率: 94.295 cm^3
• 极化性: 34.80852 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.13
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4