3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-methyl-1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}urea

• ChemBase编号: 749531
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(NC(=O)N(Cc2nc(no2)c2ncccc2)C)n(ncc1C)C1CCCC1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C19H23N7O2/c1-13-11-21-26(14-7-3-4-8-14)18(13)23-19(27)25(2)12-16-22-17(24-28-16)15-9-5-6-10-20-15/h5-6,9-11,14H,3-4,7-8,12H2,1-2H3,(H,23,27)
• InChIKey: XYIUJLOBOZECOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-methyl-1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}urea
• IUPAC传统名: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-methyl-1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}urea
• 别名: N'-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.745406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8190637
• LogD (pH = 7.4): 2.8191147
• Log P: 2.8191154
• 摩尔折射率: 126.4401 cm^3
• 极化性: 39.289238 Å^3
• 极化表面积: 101.97 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: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.92
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5