3-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1-[3-(1,3-oxazol-5-yl)phenyl]urea

• ChemBase编号: 515464
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)Nc1cc(c2ocnc2)ccc1)C
• Canonical SMILES: O=C(NC(c1nncn1C1CCCC1)C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C19H22N6O2/c1-13(18-24-21-11-25(18)16-7-2-3-8-16)22-19(26)23-15-6-4-5-14(9-15)17-10-20-12-27-17/h4-6,9-13,16H,2-3,7-8H2,1H3,(H2,22,23,26)
• InChIKey: VRMKJMHOKPQURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1-[3-(1,3-oxazol-5-yl)phenyl]urea
• IUPAC传统名: 3-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-1-[3-(1,3-oxazol-5-yl)phenyl]urea
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.253387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4759536
• LogD (pH = 7.4): 1.4760627
• Log P: 1.4760647
• 摩尔折射率: 103.1319 cm^3
• 极化性: 39.048264 Å^3
• 极化表面积: 97.87 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: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.51
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5