2-({[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenol

• ChemBase编号: 317187
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1(c2c(cn1)C(NCc1c(O)cccc1)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: Oc1ccccc1CNC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C23H27N3O/c1-16-8-4-6-10-20(16)26-21-13-23(2,3)12-19(18(21)15-25-26)24-14-17-9-5-7-11-22(17)27/h4-11,15,19,24,27H,12-14H2,1-3H3
• InChIKey: ZKJVVZNYLOCASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenol
• IUPAC传统名: 2-({[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino}methyl)phenol
• 别名: 2-({[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.2899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.807332
• LogD (pH = 7.4): 3.1526566
• Log P: 3.9508898
• 摩尔折射率: 110.5394 cm^3
• 极化性: 43.019573 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 2
• Log P: 4.29
• LOG S: -4.82
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4