1-(4-fluorophenyl)-N,6,6-trimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 364872
• 分子式: C16H20FN3
• 平均质量: 273.3485032
• 单一同位素质量: 273.16412588
• SMILES: c12c(cnn1c1ccc(cc1)F)C(CC(C2)(C)C)NC
• Canonical SMILES: CNC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3/c1-16(2)8-14(18-3)13-10-19-20(15(13)9-16)12-6-4-11(17)5-7-12/h4-7,10,14,18H,8-9H2,1-3H3
• InChIKey: FILPIJUYSSPOFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N,6,6-trimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-fluorophenyl)-N,6,6-trimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-fluorophenyl)-N,6,6-trimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.045034792
• LogD (pH = 7.4): 1.1728293
• Log P: 3.1000679
• 摩尔折射率: 79.1211 cm^3
• 极化性: 30.658606 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.27
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 1