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

• ChemBase编号: 523923
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1(c2c(cn1)C(NCc1ccc(C#CC(O)(C)C)cc1)CCC2)c1ncccc1
• Canonical SMILES: CC(C#Cc1ccc(cc1)CNC1CCCc2c1cnn2c1ccccn1)(O)C
• InChI: InChI=1S/C24H26N4O/c1-24(2,29)14-13-18-9-11-19(12-10-18)16-26-21-6-5-7-22-20(21)17-27-28(22)23-8-3-4-15-25-23/h3-4,8-12,15,17,21,26,29H,5-7,16H2,1-2H3
• InChIKey: XNOJOKBJLOZXTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97036415
• LogD (pH = 7.4): 2.5853806
• Log P: 3.8752038
• 摩尔折射率: 114.155 cm^3
• 极化性: 44.083195 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -5.87
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6