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

• ChemBase编号: 518810
• 分子式: C26H31N3OS
• 平均质量: 433.60884
• 单一同位素质量: 433.21878363
• SMILES: n1(c2c(cn1)C(NCc1sc(C#CC(O)(C)C)cc1)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NCc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C26H31N3OS/c1-18-8-6-7-9-23(18)29-24-15-25(2,3)14-22(21(24)17-28-29)27-16-20-11-10-19(31-20)12-13-26(4,5)30/h6-11,17,22,27,30H,14-16H2,1-5H3
• InChIKey: JBAKUGSLNJEITG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({[6,6-dimethyl-1-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-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): 2.9451482
• LogD (pH = 7.4): 4.6549354
• Log P: 5.644227
• 摩尔折射率: 126.7373 cm^3
• 极化性: 49.760162 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: 4.4
• LOG S: -7.45
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6