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

• ChemBase编号: 692964
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)OC)O)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: COc1ccc(cc1O)CNC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C23H27N3O2/c1-15-7-9-18(11-16(15)2)26-21-6-4-5-20(19(21)14-25-26)24-13-17-8-10-23(28-3)22(27)12-17/h7-12,14,20,24,27H,4-6,13H2,1-3H3
• InChIKey: DZEKLXFWYLBQMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.86788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.035735
• LogD (pH = 7.4): 3.7584224
• Log P: 4.5309405
• 摩尔折射率: 113.0201 cm^3
• 极化性: 43.586178 Å^3
• 极化表面积: 59.31 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: 2
• Log P: 3.6
• LOG S: -4.86
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4