3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase编号: 763922
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: n1[nH]c2c(c1CCC(=O)NCCc1cc(C(F)(F)F)ccc1)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c20-19(21,22)14-5-3-4-13(12-14)10-11-23-18(26)9-8-17-15-6-1-2-7-16(15)24-25-17/h3-5,12H,1-2,6-11H2,(H,23,26)(H,24,25)
• InChIKey: VZYYRDOJYVQSMB-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-[3-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC传统名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide
• 别名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.133064
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7575326
• LogD (pH = 7.4): 3.7577243
• Log P: 3.757727
• 摩尔折射率: 94.8041 cm^3
• 极化性: 34.673367 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.94
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7