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

• ChemBase编号: 522477
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1C1CCCC1)CN(C(=O)Nc1c(n2nccc2)cccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCCC1)C)Nc1ccccc1n1cccn1
• InChI: InChI=1S/C19H22N6O2/c1-24(13-17-22-18(27-23-17)14-7-2-3-8-14)19(26)21-15-9-4-5-10-16(15)25-12-6-11-20-25/h4-6,9-12,14H,2-3,7-8,13H2,1H3,(H,21,26)
• InChIKey: GKRZLEADNABRFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.459403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2785807
• LogD (pH = 7.4): 3.2786317
• Log P: 3.278636
• 摩尔折射率: 103.5341 cm^3
• 极化性: 38.382206 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 2.5
• LOG S: -4.01
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5