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

• ChemBase编号: 394864
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(n(ncc1)C1CCN(CC1)CCC(c1oc(cc1)C)C)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1ccnn1C1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C25H33N5O2/c1-18-6-4-5-7-22(18)27-25(31)28-24-10-14-26-30(24)21-12-16-29(17-13-21)15-11-19(2)23-9-8-20(3)32-23/h4-10,14,19,21H,11-13,15-17H2,1-3H3,(H2,27,28,31)
• InChIKey: LOJDACMOBMVNLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.708158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9454727
• LogD (pH = 7.4): 2.5756269
• Log P: 4.10261
• 摩尔折射率: 140.8366 cm^3
• 极化性: 48.097073 Å^3
• 极化表面积: 75.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.15
• LOG S: -7.35
• 极化表面积: 75.33 Å^2
• 可自由旋转的化学键: 7