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

• ChemBase编号: 635427
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NCc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CNC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H29N3O2/c1-23(2,3)16-7-9-17(10-8-16)26-22-6-4-5-21(20(22)14-25-26)24-13-18-11-12-19(15-27)28-18/h7-12,14,21,24,27H,4-6,13,15H2,1-3H3
• InChIKey: STRAPKPARAINKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)furan-2-yl]methanol
• 别名: [5-({[1-(4-tert-butylphenyl)-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): 1.8628775
• LogD (pH = 7.4): 3.4933379
• Log P: 3.8527272
• 摩尔折射率: 112.2438 cm^3
• 极化性: 43.533577 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.43
• LOG S: -5.05
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6