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

• ChemBase编号: 335267
• 分子式: C17H20F3N3O3
• 平均质量: 371.3542096
• 单一同位素质量: 371.14567618
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(C(F)(F)F)oc(c1)C)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cc(oc1C(F)(F)F)C)C(=O)O
• InChI: InChI=1S/C17H20F3N3O3/c1-3-23-13-5-4-11(7-12(13)14(22-23)16(24)25)21-8-10-6-9(2)26-15(10)17(18,19)20/h6,11,21H,3-5,7-8H2,1-2H3,(H,24,25)
• InChIKey: KEZFAGVNBRPWIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.056751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34607178
• LogD (pH = 7.4): 0.33817598
• Log P: 0.34670207
• 摩尔折射率: 100.3364 cm^3
• 极化性: 32.435627 Å^3
• 极化表面积: 80.29 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: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.22
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5