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

• ChemBase编号: 388456
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: n1(c2c(cn1)C(NCc1cc(c(OC(C)C)cc1)CO)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: OCc1cc(CNC2CC(C)(C)Cc3c2cnn3c2ccccc2C)ccc1OC(C)C
• InChI: InChI=1S/C27H35N3O2/c1-18(2)32-26-11-10-20(12-21(26)17-31)15-28-23-13-27(4,5)14-25-22(23)16-29-30(25)24-9-7-6-8-19(24)3/h6-12,16,18,23,28,31H,13-15,17H2,1-5H3
• InChIKey: VWNPUKVXNZYGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol
• IUPAC传统名: [5-({[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino}methyl)-2-isopropoxyphenyl]methanol
• 别名: [5-({[6,6-dimethyl-1-(2-methylphenyl)-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): 2.1227677
• LogD (pH = 7.4): 3.7253575
• Log P: 5.0436225
• 摩尔折射率: 131.005 cm^3
• 极化性: 51.055965 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.72
• LOG S: -6.14
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6