1-[3-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 647376
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1cc(C(=O)C)ccc1)CC(C2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H29N3O2/c1-17(29)19-7-5-6-18(12-19)15-26-23-13-25(2,3)14-24-22(23)16-27-28(24)20-8-10-21(30-4)11-9-20/h5-12,16,23,26H,13-15H2,1-4H3
• InChIKey: MQGAEGWUWSUFEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}methyl)phenyl]ethanone
• 别名: 1-[3-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.060698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2503428
• LogD (pH = 7.4): 2.9107513
• Log P: 4.0818152
• 摩尔折射率: 120.3833 cm^3
• 极化性: 46.87636 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 4.19
• LOG S: -5.2
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5