4-({[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-methoxyphenol

• ChemBase编号: 690382
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CNC2CCCc3c2cnn3c2ccc(cc2)C(C)(C)C)ccc1O
• InChI: InChI=1S/C25H31N3O2/c1-25(2,3)18-9-11-19(12-10-18)28-22-7-5-6-21(20(22)16-27-28)26-15-17-8-13-23(29)24(14-17)30-4/h8-14,16,21,26,29H,5-7,15H2,1-4H3
• InChIKey: BINLIKFYKZRZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-methoxyphenol
• IUPAC传统名: 4-({[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)-2-methoxyphenol
• 别名: 4-({[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.949106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3478851
• LogD (pH = 7.4): 4.0073695
• Log P: 5.0000005
• 摩尔折射率: 121.6036 cm^3
• 极化性: 47.353844 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.47
• LOG S: -5.6
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5