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

• ChemBase编号: 615305
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: n1(c2c(cn1)C(NCc1ccc(cc1)OCCO)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: OCCOc1ccc(cc1)CNC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C24H29N3O2/c1-17-12-18(2)14-20(13-17)27-24-5-3-4-23(22(24)16-26-27)25-15-19-6-8-21(9-7-19)29-11-10-28/h6-9,12-14,16,23,25,28H,3-5,10-11,15H2,1-2H3
• InChIKey: ZBODQCYXRUKPAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3722343
• LogD (pH = 7.4): 2.98953
• Log P: 4.2738423
• 摩尔折射率: 117.3315 cm^3
• 极化性: 45.447197 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.18
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7