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

• ChemBase编号: 665402
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)F)OC)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COc1cc(CNC2CCCc3c2cnn3c2cc(C)cc(c2)C)ccc1F
• InChI: InChI=1S/C23H26FN3O/c1-15-9-16(2)11-18(10-15)27-22-6-4-5-21(19(22)14-26-27)25-13-17-7-8-20(24)23(12-17)28-3/h7-12,14,21,25H,4-6,13H2,1-3H3
• InChIKey: KIKMDGPMXIGEQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-N-[(4-fluoro-3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-dimethylphenyl)-N-[(4-fluoro-3-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-dimethylphenyl)-N-(4-fluoro-3-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): 2.3387628
• LogD (pH = 7.4): 4.027178
• Log P: 5.106646
• 摩尔折射率: 111.2556 cm^3
• 极化性: 42.61655 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: 4.46
• LOG S: -5.83
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4