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

• ChemBase编号: 822240
• 分子式: C26H29N3O
• 平均质量: 399.52796
• 单一同位素质量: 399.23106256
• SMILES: n1(c2c(cn1)C(NCc1ccc(C#CCCO)cc1)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)CNC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C26H29N3O/c1-19-9-14-23(16-20(19)2)29-26-8-5-7-25(24(26)18-28-29)27-17-22-12-10-21(11-13-22)6-3-4-15-30/h9-14,16,18,25,27,30H,4-5,7-8,15,17H2,1-2H3
• InChIKey: MSBCIQCRBYEQSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]but-3-yn-1-ol
• IUPAC传统名: 4-[4-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)phenyl]but-3-yn-1-ol
• 别名: 4-[4-({[1-(3,4-dimethylphenyl)-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): 2.2024584
• LogD (pH = 7.4): 3.8102083
• Log P: 5.116771
• 摩尔折射率: 121.7788 cm^3
• 极化性: 47.37558 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -6.36
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7