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

• ChemBase编号: 554771
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: n1(c2c(cn1)C(NCc1cc(O)ccc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Oc1cccc(c1)CNC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C22H25N3O/c1-15-6-3-10-21(16(15)2)25-22-11-5-9-20(19(22)14-24-25)23-13-17-7-4-8-18(26)12-17/h3-4,6-8,10,12,14,20,23,26H,5,9,11,13H2,1-2H3
• InChIKey: FPXZRTYLVRLCBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.463492
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1428173
• LogD (pH = 7.4): 3.8529146
• Log P: 4.5911107
• 摩尔折射率: 106.5569 cm^3
• 极化性: 41.092953 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.77
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4