1-(2-methoxyphenyl)-3-{1-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 495091
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: c1(n(ncc1)C1CCN(C(=O)C#Cc2ccccc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C25H25N5O3/c1-33-22-10-6-5-9-21(22)27-25(32)28-23-13-16-26-30(23)20-14-17-29(18-15-20)24(31)12-11-19-7-3-2-4-8-19/h2-10,13,16,20H,14-15,17-18H2,1H3,(H2,27,28,32)
• InChIKey: ZIUKUVYKYFYKGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1073225
• LogD (pH = 7.4): 3.1071873
• Log P: 3.107385
• 摩尔折射率: 136.1996 cm^3
• 极化性: 47.11877 Å^3
• 极化表面积: 88.49 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: 2.66
• LOG S: -7.74
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5