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

• ChemBase编号: 535183
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2(CC2)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1(C)CC1)Nc1ccccc1C
• InChI: InChI=1S/C21H27N5O2/c1-15-5-3-4-6-17(15)23-20(28)24-18-7-12-22-26(18)16-8-13-25(14-9-16)19(27)21(2)10-11-21/h3-7,12,16H,8-11,13-14H2,1-2H3,(H2,23,24,28)
• InChIKey: ARJJNCTYWRHNTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7386775
• LogD (pH = 7.4): 2.7387176
• Log P: 2.7387385
• 摩尔折射率: 120.8732 cm^3
• 极化性: 40.83476 Å^3
• 极化表面积: 79.26 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: 1.07
• LOG S: -5.7
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4