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

• ChemBase编号: 613202
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: n1(c2c(cn1)C(NCc1c(ccc(c1)OC)F)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: COc1ccc(c(c1)CNC1CCCc2c1cnn2c1cccc(c1C)C)F
• InChI: InChI=1S/C23H26FN3O/c1-15-6-4-8-22(16(15)2)27-23-9-5-7-21(19(23)14-26-27)25-13-17-12-18(28-3)10-11-20(17)24/h4,6,8,10-12,14,21,25H,5,7,9,13H2,1-3H3
• InChIKey: MWXJLMRMJDTSOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-[(2-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-[(2-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-(2-fluoro-5-methoxybenzyl)-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): 2.7184427
• LogD (pH = 7.4): 4.448208
• Log P: 5.106646
• 摩尔折射率: 111.2556 cm^3
• 极化性: 42.615547 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: 4.62
• LOG S: -5.2
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4