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

• ChemBase编号: 617888
• 分子式: C19H18F2N4OS2
• 平均质量: 420.4992264
• 单一同位素质量: 420.08900966
• SMILES: n1(c2c(cn1)C(NC(=O)CSc1nc(cs1)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CSc1scc(n1)C
• InChI: InChI=1S/C19H18F2N4OS2/c1-11-9-27-19(23-11)28-10-18(26)24-15-3-2-4-16-13(15)8-22-25(16)17-6-5-12(20)7-14(17)21/h5-9,15H,2-4,10H2,1H3,(H,24,26)
• InChIKey: YITUROVWQIDQQX-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-1,3-thiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 12.4246235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5077248
• LogD (pH = 7.4): 3.5078356
• Log P: 3.5078409
• 摩尔折射率: 106.6616 cm^3
• 极化性: 40.47947 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -6.85
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5