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

• ChemBase编号: 626300
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCc1ccccc1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CCCc1ccccc1)Nc1ccccc1C
• InChI: InChI=1S/C25H31N5O/c1-20-8-5-6-12-23(20)27-25(31)28-24-13-16-26-30(24)22-14-18-29(19-15-22)17-7-11-21-9-3-2-4-10-21/h2-6,8-10,12-13,16,22H,7,11,14-15,17-19H2,1H3,(H2,27,28,31)
• InChIKey: NNSFLIDQKVLYCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.708882
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.335522
• LogD (pH = 7.4): 2.810888
• Log P: 4.6337366
• 摩尔折射率: 138.6704 cm^3
• 极化性: 47.636112 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 3.9
• LOG S: -6.93
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7