1-(2-methylphenyl)-3-[1-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 821692
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(OC(C)C)cc1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)OC(C)C)Nc1ccccc1C
• InChI: InChI=1S/C26H33N5O2/c1-19(2)33-23-10-8-21(9-11-23)18-30-16-13-22(14-17-30)31-25(12-15-27-31)29-26(32)28-24-7-5-4-6-20(24)3/h4-12,15,19,22H,13-14,16-18H2,1-3H3,(H2,28,29,32)
• InChIKey: YTLRIRXJZIYWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-3-[1-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 3-(2-{1-[(4-isopropoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-1-(2-methylphenyl)urea
• 别名: N-{1-[1-(4-isopropoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.707639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7597489
• LogD (pH = 7.4): 3.5285664
• Log P: 4.5162187
• 摩尔折射率: 144.945 cm^3
• 极化性: 50.21878 Å^3
• 极化表面积: 71.42 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: 4.14
• LOG S: -6.88
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6