N-[(3-methoxyphenyl)methyl]-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 465329
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1(c2c(cn1)C(NCc1cc(OC)ccc1)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: COc1cccc(c1)CNC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C24H29N3O/c1-17-8-5-6-11-22(17)27-23-14-24(2,3)13-21(20(23)16-26-27)25-15-18-9-7-10-19(12-18)28-4/h5-12,16,21,25H,13-15H2,1-4H3
• InChIKey: UAKXGQCNHNNXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(3-methoxybenzyl)-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1185174
• LogD (pH = 7.4): 3.7225304
• Log P: 5.037589
• 摩尔折射率: 115.0217 cm^3
• 极化性: 44.94022 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -5.33
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4