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

• ChemBase编号: 767604
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: n1(c2c(cn1)C(NCc1cc(c(OC(C)C)cc1)CO)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: OCc1cc(CNC2CCCc3c2cnn3c2ccc(c(c2)C)C)ccc1OC(C)C
• InChI: InChI=1S/C26H33N3O2/c1-17(2)31-26-11-9-20(13-21(26)16-30)14-27-24-6-5-7-25-23(24)15-28-29(25)22-10-8-18(3)19(4)12-22/h8-13,15,17,24,27,30H,5-7,14,16H2,1-4H3
• InChIKey: ZFKSUPYCCJUGPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.671855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0992336
• LogD (pH = 7.4): 3.7373505
• Log P: 4.9699774
• 摩尔折射率: 127.0225 cm^3
• 极化性: 49.129566 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: 4.13
• LOG S: -6.04
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6