4-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole

• ChemBase编号: 365852
• 分子式: C21H23F3N4O
• 平均质量: 404.4287296
• 单一同位素质量: 404.18239604
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCC2)nnn(c1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N4O/c1-3-9-20(10-4-2)11-6-12-28(20)19(29)18-15-27(26-25-18)14-16-7-5-8-17(13-16)21(22,23)24/h3-5,7-8,13,15H,1-2,6,9-12,14H2
• InChIKey: OOVBYMGYZPLHKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole
• 别名: 4-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7355494
• LogD (pH = 7.4): 4.7355494
• Log P: 4.73555
• 摩尔折射率: 117.3407 cm^3
• 极化性: 38.699432 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.4
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7