[5-({[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-ethoxyphenyl]methanol

• ChemBase编号: 854818
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NCc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CNC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C27H35N3O2/c1-5-32-26-14-9-19(15-20(26)18-31)16-28-24-7-6-8-25-23(24)17-29-30(25)22-12-10-21(11-13-22)27(2,3)4/h9-15,17,24,28,31H,5-8,16,18H2,1-4H3
• InChIKey: FPDBBLJBODMKPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-ethoxyphenyl]methanol
• IUPAC传统名: [5-({[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)-2-ethoxyphenyl]methanol
• 别名: [5-({[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-ethoxyphenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.673766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.199984
• LogD (pH = 7.4): 3.8375452
• Log P: 5.071616
• 摩尔折射率: 131.1872 cm^3
• 极化性: 51.05275 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.7
• LOG S: -6.18
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6