1-[3-({[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 381839
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: n1(c2c(cn1)C(NCc1cc(C(=O)C)ccc1)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NCc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H29N3O/c1-17-8-5-6-11-23(17)28-24-14-25(3,4)13-22(21(24)16-27-28)26-15-19-9-7-10-20(12-19)18(2)29/h5-12,16,22,26H,13-15H2,1-4H3
• InChIKey: QNRKVCHSPBZWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino}methyl)phenyl]ethanone
• 别名: 1-[3-({[6,6-dimethyl-1-(2-methylphenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9215313
• LogD (pH = 7.4): 3.581989
• Log P: 4.7529078
• 摩尔折射率: 118.9613 cm^3
• 极化性: 46.154297 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.67
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5