methyl N-{4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)-1H-indazol-3-yl}carbamate

• ChemBase编号: 497652
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2OCCN(C)C)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1nn(c2c1c(OCCN(C)C)ccc2)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN4O3/c1-23(2)11-12-27-16-6-4-5-15-17(16)18(21-19(25)26-3)22-24(15)14-9-7-13(20)8-10-14/h4-10H,11-12H2,1-3H3,(H,21,22,25)
• InChIKey: PQMMMGFXDAINJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)-1H-indazol-3-yl}carbamate
• IUPAC传统名: methyl N-{4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)indazol-3-yl}carbamate
• 别名: methyl [4-[2-(dimethylamino)ethoxy]-1-(4-fluorophenyl)-1H-indazol-3-yl]carbamate

理论计算性质

JChem

• Acid pKa: 12.425239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5262481
• LogD (pH = 7.4): 2.239099
• Log P: 3.5330765
• 摩尔折射率: 102.2462 cm^3
• 极化性: 39.706417 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.79
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7