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

• ChemBase编号: 616241
• 分子式: C25H29N3OS
• 平均质量: 419.58226
• 单一同位素质量: 419.20313356
• SMILES: c12c(cnn1c1ccccc1)C(NCc1sc(C#CC(O)(C)C)cc1)CC(C2)(C)C
• Canonical SMILES: CC1(C)CC(NCc2ccc(s2)C#CC(O)(C)C)c2c(C1)n(nc2)c1ccccc1
• InChI: InChI=1S/C25H29N3OS/c1-24(2)14-22(26-16-20-11-10-19(30-20)12-13-25(3,4)29)21-17-27-28(23(21)15-24)18-8-6-5-7-9-18/h5-11,17,22,26,29H,14-16H2,1-4H3
• InChIKey: FTLICGVGGVFFLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649414
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4316204
• LogD (pH = 7.4): 4.141381
• Log P: 5.130806
• 摩尔折射率: 121.6961 cm^3
• 极化性: 47.994793 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: 3.9
• LOG S: -7.12
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6