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

• ChemBase编号: 676734
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: n1(c2c(cn1)C(NCc1cc(C(=O)C)ccc1)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: CC(=O)c1cccc(c1)CNC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C24H27N3O/c1-16-10-11-21(12-17(16)2)27-24-9-5-8-23(22(24)15-26-27)25-14-19-6-4-7-20(13-19)18(3)28/h4,6-7,10-13,15,23,25H,5,8-9,14H2,1-3H3
• InChIKey: SUQWRZDCSHBFGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)phenyl]ethanone
• 别名: 1-[3-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.060698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9072728
• LogD (pH = 7.4): 3.5941403
• Log P: 4.679263
• 摩尔折射率: 114.9788 cm^3
• 极化性: 44.226456 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.56
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5