[5-({[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol

• ChemBase编号: 648389
• 分子式: C26H32FN3O2
• 平均质量: 437.5495832
• 单一同位素质量: 437.2478555
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1cc(c(OC(C)C)cc1)CO)CC(C2)(C)C
• Canonical SMILES: OCc1cc(CNC2CC(C)(C)Cc3c2cnn3c2ccc(cc2)F)ccc1OC(C)C
• InChI: InChI=1S/C26H32FN3O2/c1-17(2)32-25-10-5-18(11-19(25)16-31)14-28-23-12-26(3,4)13-24-22(23)15-29-30(24)21-8-6-20(27)7-9-21/h5-11,15,17,23,28,31H,12-14,16H2,1-4H3
• InChIKey: RPKMJHGADXOZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol
• IUPAC传统名: [5-({[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}methyl)-2-isopropoxyphenyl]methanol
• 别名: [5-({[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-isopropoxyphenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.671855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7519658
• LogD (pH = 7.4): 3.3544898
• Log P: 4.672903
• 摩尔折射率: 126.1802 cm^3
• 极化性: 48.905968 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.57
• LOG S: -6.14
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6