1-phenyl-4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}-1H-1,2,3-triazole

• ChemBase编号: 608802
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2C(c3noc(c3)C(C)C)CCC2)nnn(c1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-13(2)18-11-15(21-26-18)17-9-6-10-23(17)19(25)16-12-24(22-20-16)14-7-4-3-5-8-14/h3-5,7-8,11-13,17H,6,9-10H2,1-2H3
• InChIKey: PNNMNOSHYXFVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-1-phenyl-1,2,3-triazole
• 别名: 4-{[2-(5-isopropyl-3-isoxazolyl)-1-pyrrolidinyl]carbonyl}-1-phenyl-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2373312
• LogD (pH = 7.4): 3.2373319
• Log P: 3.2373319
• 摩尔折射率: 98.2405 cm^3
• 极化性: 37.037876 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.81
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4