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

• ChemBase编号: 417460
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(cc2)OC)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C24H27N5O4/c1-32-19-9-7-17(8-10-19)23(30)28-15-12-18(13-16-28)29-22(11-14-25-29)27-24(31)26-20-5-3-4-6-21(20)33-2/h3-11,14,18H,12-13,15-16H2,1-2H3,(H2,26,27,31)
• InChIKey: PYOIGEBBNDEDJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4282758
• LogD (pH = 7.4): 2.4281409
• Log P: 2.4283385
• 摩尔折射率: 137.5287 cm^3
• 极化性: 46.861885 Å^3
• 极化表面积: 97.72 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: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -6.41
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 4