[5-({[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)furan-2-yl]methanol

• ChemBase编号: 392628
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1oc(cc1)CO)CC(C2)(C)C
• Canonical SMILES: OCc1ccc(o1)CNC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C22H27N3O2/c1-15-4-6-16(7-5-15)25-21-11-22(2,3)10-20(19(21)13-24-25)23-12-17-8-9-18(14-26)27-17/h4-9,13,20,23,26H,10-12,14H2,1-3H3
• InChIKey: XUNDPAFQNHOSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino}methyl)furan-2-yl]methanol
• 别名: [5-({[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3134274
• LogD (pH = 7.4): 2.981698
• Log P: 3.4081585
• 摩尔折射率: 107.6428 cm^3
• 极化性: 41.69135 Å^3
• 极化表面积: 63.22 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: 3.14
• LOG S: -4.78
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5