4-[4-({[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 724240
• 分子式: C28H33N3O
• 平均质量: 427.58112
• 单一同位素质量: 427.26236269
• SMILES: n1(c2c(cn1)C(NCc1ccc(C#CC(O)(C)C)cc1)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NCc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H33N3O/c1-20-8-6-7-9-25(20)31-26-17-27(2,3)16-24(23(26)19-30-31)29-18-22-12-10-21(11-13-22)14-15-28(4,5)32/h6-13,19,24,29,32H,16-18H2,1-5H3
• InChIKey: RVSHLBILZCVJDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[4-({[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol
• 别名: 4-[4-({[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.642011
• LogD (pH = 7.4): 4.2128515
• Log P: 5.5989065
• 摩尔折射率: 130.0633 cm^3
• 极化性: 51.149452 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.52
• LOG S: -7.41
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6