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

• ChemBase编号: 402534
• 分子式: C26H29N3O
• 平均质量: 399.52796
• 单一同位素质量: 399.23106256
• SMILES: c12c(cnn1c1ccccc1)C(NCc1ccc(C#CCCO)cc1)CC(C2)(C)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)CNC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C26H29N3O/c1-26(2)16-24(27-18-21-13-11-20(12-14-21)8-6-7-15-30)23-19-28-29(25(23)17-26)22-9-4-3-5-10-22/h3-5,9-14,19,24,27,30H,7,15-18H2,1-2H3
• InChIKey: FDBOEQINLBHLSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7178932
• LogD (pH = 7.4): 3.2865903
• Log P: 4.6769943
• 摩尔折射率: 120.7201 cm^3
• 极化性: 47.537773 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 2
• Log P: 3.84
• LOG S: -6.14
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7