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

• ChemBase编号: 766220
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c12c(C(NC(=O)CCOC)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: COCCC(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O2/c1-19(2)10-16(22-18(24)7-8-25-3)15-12-21-23(17(15)11-19)14-6-4-5-13(20)9-14/h4-6,9,12,16H,7-8,10-11H2,1-3H3,(H,22,24)
• InChIKey: ITSXDKLZABLCEQ-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]-3-methoxypropanamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methoxypropanamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 14.741337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5491495
• LogD (pH = 7.4): 2.5492244
• Log P: 2.5492253
• 摩尔折射率: 94.9431 cm^3
• 极化性: 36.57268 Å^3
• 极化表面积: 56.15 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: 3.31
• LOG S: -4.98
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4