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

• ChemBase编号: 624384
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2ncccc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCc1ccccn1)Nc1ccccc1C
• InChI: InChI=1S/C24H28N6O2/c1-18-6-2-3-8-21(18)27-24(32)28-22-11-15-26-30(22)20-12-16-29(17-13-20)23(31)10-9-19-7-4-5-14-25-19/h2-8,11,14-15,20H,9-10,12-13,16-17H2,1H3,(H2,27,28,32)
• InChIKey: ACHCNQINESQLDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2918603
• LogD (pH = 7.4): 2.3374438
• Log P: 2.3380802
• 摩尔折射率: 135.7152 cm^3
• 极化性: 46.569965 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -6.72
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6