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

• ChemBase编号: 345015
• 分子式: C22H23FN4OS
• 平均质量: 410.5076232
• 单一同位素质量: 410.1576606
• SMILES: c12c(C(NC(=O)CSc3ncccc3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)CSc1ccccn1
• InChI: InChI=1S/C22H23FN4OS/c1-22(2)11-18(26-20(28)14-29-21-8-3-4-9-24-21)17-13-25-27(19(17)12-22)16-7-5-6-15(23)10-16/h3-10,13,18H,11-12,14H2,1-2H3,(H,26,28)
• InChIKey: FOVXODPNFLKDCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.196858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8516536
• LogD (pH = 7.4): 3.8545396
• Log P: 3.8545773
• 摩尔折射率: 114.3523 cm^3
• 极化性: 43.94413 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: 4.4
• LOG S: -6.86
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5