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

• ChemBase编号: 350664
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCC1)C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H23N7O2/c1-13-12-16(26(24-13)14-6-2-3-7-14)22-19(27)21-11-9-17-23-18(25-28-17)15-8-4-5-10-20-15/h4-5,8,10,12,14H,2-3,6-7,9,11H2,1H3,(H2,21,22,27)
• InChIKey: WQLOLBXPGNEHTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.303064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4747252
• LogD (pH = 7.4): 2.475223
• Log P: 2.47523
• 摩尔折射率: 125.7931 cm^3
• 极化性: 39.28707 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.18
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6