1-(4-tert-butylphenyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 347822
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NCc1c(n(nc1)C)C
• Canonical SMILES: Cn1ncc(c1C)CNC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H31N5/c1-16-17(14-25-27(16)5)13-24-21-7-6-8-22-20(21)15-26-28(22)19-11-9-18(10-12-19)23(2,3)4/h9-12,14-15,21,24H,6-8,13H2,1-5H3
• InChIKey: RMCFNSBQXPQFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylphenyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-tert-butylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(4-tert-butylphenyl)-N-[(1,5-dimethyl-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): 1.6083392
• LogD (pH = 7.4): 3.327172
• Log P: 4.2672505
• 摩尔折射率: 127.2126 cm^3
• 极化性: 44.567184 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.84
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5