N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 467113
• 分子式: C22H28F3N5O
• 平均质量: 435.4858296
• 单一同位素质量: 435.2245952
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)NCC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H28F3N5O/c23-22(24,25)18-7-3-5-16(13-18)14-30-15-19(27-28-30)21(31)26-10-9-17-6-4-12-29-11-2-1-8-20(17)29/h3,5,7,13,15,17,20H,1-2,4,6,8-12,14H2,(H,26,31)/t17-,20+/m0/s1
• InChIKey: HNPMGQRYJCPLFP-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]ethyl}-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.72991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47093022
• LogD (pH = 7.4): 1.4300491
• Log P: 3.82297
• 摩尔折射率: 124.1901 cm^3
• 极化性: 41.8449 Å^3
• 极化表面积: 63.05 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: 3.32
• LOG S: -5.77
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6