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

• ChemBase编号: 607533
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: n1(c2c(cn1)C(NCc1c(c(c(cc1)OC)OC)OC)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: COc1c(CNC2CC(C)(C)Cc3c2cnn3c2ccccc2C)ccc(c1OC)OC
• InChI: InChI=1S/C26H33N3O3/c1-17-9-7-8-10-21(17)29-22-14-26(2,3)13-20(19(22)16-28-29)27-15-18-11-12-23(30-4)25(32-6)24(18)31-5/h7-12,16,20,27H,13-15H2,1-6H3
• InChIKey: JPBGNWOBPRLANS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1800792
• LogD (pH = 7.4): 3.91304
• Log P: 4.7222466
• 摩尔折射率: 127.9481 cm^3
• 极化性: 49.93263 Å^3
• 极化表面积: 57.54 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: 6
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.87
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 4