1-phenyl-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole

• ChemBase编号: 439299
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCC2)nnn(c1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1CCc1ccccc1)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c26-21(20-16-25(23-22-20)19-10-5-2-6-11-19)24-15-7-12-18(24)14-13-17-8-3-1-4-9-17/h1-6,8-11,16,18H,7,12-15H2
• InChIKey: BZKXTLUKFRVYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-phenyl-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1,2,3-triazole
• 别名: 1-phenyl-4-{[2-(2-phenylethyl)-1-pyrrolidinyl]carbonyl}-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): 4.285299
• LogD (pH = 7.4): 4.285299
• Log P: 4.285299
• 摩尔折射率: 102.4563 cm^3
• 极化性: 39.292923 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.26
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5