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

• ChemBase编号: 500172
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(c2ccccc2)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C(c1ccccc1)C
• InChI: InChI=1S/C25H29N5O3/c1-18(19-8-4-3-5-9-19)24(31)29-16-13-20(14-17-29)30-23(12-15-26-30)28-25(32)27-21-10-6-7-11-22(21)33-2/h3-12,15,18,20H,13-14,16-17H2,1-2H3,(H2,27,28,32)
• InChIKey: AOMUPYCXUITTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-3-{1-[1-(2-phenylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(2-methoxyphenyl)-3-{2-[1-(2-phenylpropanoyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(2-methoxyphenyl)-N'-{1-[1-(2-phenylpropanoyl)-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): 3.109099
• LogD (pH = 7.4): 3.108964
• Log P: 3.1091616
• 摩尔折射率: 139.6914 cm^3
• 极化性: 48.221256 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: 4.25
• LOG S: -6.71
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5