3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1,5-dimethyl-1H-indazole

• ChemBase编号: 599613
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C21H23FN4O/c1-15-6-7-19-18(12-15)20(23-24(19)2)21(27)26-10-8-25(9-11-26)14-16-4-3-5-17(22)13-16/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: OJOWMVGEYJCHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1,5-dimethyl-1H-indazole
• IUPAC传统名: 3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1,5-dimethylindazole
• 别名: 3-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-1,5-dimethyl-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5663824
• LogD (pH = 7.4): 3.3059044
• Log P: 3.3315425
• 摩尔折射率: 115.7092 cm^3
• 极化性: 40.253864 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.5
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3