3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide

• ChemBase编号: 718584
• 分子式: C12H16F3N3O
• 平均质量: 275.2701496
• 单一同位素质量: 275.12454681
• SMILES: n1[nH]c2c(c1CCC(=O)NCC(F)(F)F)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCC(F)(F)F
• InChI: InChI=1S/C12H16F3N3O/c13-12(14,15)7-16-11(19)6-5-10-8-3-1-2-4-9(8)17-18-10/h1-7H2,(H,16,19)(H,17,18)
• InChIKey: IGLFYJTVZCOVRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
• IUPAC传统名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
• 别名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.788283
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8216263
• LogD (pH = 7.4): 1.8202677
• Log P: 1.8218403
• 摩尔折射率: 64.9129 cm^3
• 极化性: 23.46012 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.05
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5