[5-({[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-ethoxyphenyl]methanol

• ChemBase编号: 862355
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)OCC)CO)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: CCOc1ccc(cc1CO)CNC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C25H31N3O2/c1-4-30-25-9-8-19(13-20(25)16-29)14-26-23-6-5-7-24-22(23)15-27-28(24)21-11-17(2)10-18(3)12-21/h8-13,15,23,26,29H,4-7,14,16H2,1-3H3
• InChIKey: MIBUXPIGTOMPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-ethoxyphenyl]methanol
• IUPAC传统名: [5-({[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)-2-ethoxyphenyl]methanol
• 别名: [5-({[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-ethoxyphenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.673766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.681777
• LogD (pH = 7.4): 3.3193421
• Log P: 4.5534024
• 摩尔折射率: 122.6037 cm^3
• 极化性: 47.28606 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.87
• LOG S: -5.75
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5