3-{1-[1-(adamantan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea

• ChemBase编号: 376731
• 分子式: C26H35N5O
• 平均质量: 433.589
• 单一同位素质量: 433.28416077
• SMILES: c1(n(ncc1)C1CCN(C2C3CC4CC2CC(C3)C4)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1C2CC3CC1CC(C2)C3)Nc1ccccc1C
• InChI: InChI=1S/C26H35N5O/c1-17-4-2-3-5-23(17)28-26(32)29-24-6-9-27-31(24)22-7-10-30(11-8-22)25-20-13-18-12-19(15-20)16-21(25)14-18/h2-6,9,18-22,25H,7-8,10-16H2,1H3,(H2,28,29,32)
• InChIKey: OQXFFFPBYLXBOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(adamantan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea
• IUPAC传统名: 3-{2-[1-(adamantan-2-yl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methylphenyl)urea
• 别名: N-{1-[1-(2-adamantyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.740058
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8612622
• LogD (pH = 7.4): 1.3287684
• Log P: 4.1337743
• 摩尔折射率: 140.152 cm^3
• 极化性: 48.814404 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.0
• LOG S: -6.84
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4