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

• ChemBase编号: 379621
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)OC)O)CCC2)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1O)CNC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C21H22FN3O2/c1-27-21-10-9-14(11-20(21)26)12-23-17-6-4-8-18-15(17)13-24-25(18)19-7-3-2-5-16(19)22/h2-3,5,7,9-11,13,17,23,26H,4,6,8,12H2,1H3
• InChIKey: JKEMRLNKWFQXDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.867817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1529506
• LogD (pH = 7.4): 2.8758388
• Log P: 3.647075
• 摩尔折射率: 103.1541 cm^3
• 极化性: 39.69738 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: 2.99
• LOG S: -4.17
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4