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

• ChemBase编号: 345722
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C2N(C(=O)c3cc(n4cnnc4)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H19N5O2/c1-12-17(13(2)25-21-12)16-7-4-8-23(16)18(24)14-5-3-6-15(9-14)22-10-19-20-11-22/h3,5-6,9-11,16H,4,7-8H2,1-2H3
• InChIKey: WJOPRHFAWLSYSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9592894
• LogD (pH = 7.4): 0.9594634
• Log P: 0.9594656
• 摩尔折射率: 106.1014 cm^3
• 极化性: 35.118668 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.25
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3