1-ethyl-5-({[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 681422
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(no1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1onc(c1)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C20H21FN4O3/c1-2-25-18-8-7-14(9-16(18)19(23-25)20(26)27)22-11-15-10-17(24-28-15)12-3-5-13(21)6-4-12/h3-6,10,14,22H,2,7-9,11H2,1H3,(H,26,27)
• InChIKey: ZMNMYVKTINEXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-({[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-({[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-({[3-(4-fluorophenyl)isoxazol-5-yl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0541906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66887784
• LogD (pH = 7.4): 0.6394363
• Log P: 0.6688767
• 摩尔折射率: 113.1222 cm^3
• 极化性: 39.139175 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.29
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6