1-(2,3-dimethylphenyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 785589
• 分子式: C25H27N5
• 平均质量: 397.51538
• 单一同位素质量: 397.22664589
• SMILES: n1(c2c(cn1)C(NCc1cn(nc1)c1ccccc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1ncc2c1CCCC2NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C25H27N5/c1-18-8-6-12-24(19(18)2)30-25-13-7-11-23(22(25)16-28-30)26-14-20-15-27-29(17-20)21-9-4-3-5-10-21/h3-6,8-10,12,15-17,23,26H,7,11,13-14H2,1-2H3
• InChIKey: MWXKKBRWAUGJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.624279
• LogD (pH = 7.4): 4.3540964
• Log P: 5.207434
• 摩尔折射率: 122.9377 cm^3
• 极化性: 47.599857 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.53
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5