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

• ChemBase编号: 432249
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c12c(C(NC(=O)CNC)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: CNCC(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O/c1-18(2)8-15(22-17(24)11-20-3)14-10-21-23(16(14)9-18)13-6-4-5-12(19)7-13/h4-7,10,15,20H,8-9,11H2,1-3H3,(H,22,24)
• InChIKey: SLLFYGLYQLTQKI-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-(methylamino)acetamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(methylamino)acetamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylamino)acetamide

理论计算性质

JChem

• Acid pKa: 13.322093
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9760629
• LogD (pH = 7.4): 0.5808855
• Log P: 1.9947846
• 摩尔折射率: 91.9246 cm^3
• 极化性: 35.55613 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.26
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4