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

• ChemBase编号: 404386
• 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)Cc2c(OC)cccc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C25H29N5O3/c1-18-7-3-5-9-21(18)27-25(32)28-23-11-14-26-30(23)20-12-15-29(16-13-20)24(31)17-19-8-4-6-10-22(19)33-2/h3-11,14,20H,12-13,15-17H2,1-2H3,(H2,27,28,32)
• InChIKey: BFQUCPYGHOKYGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0795362
• LogD (pH = 7.4): 3.0795755
• Log P: 3.0795965
• 摩尔折射率: 140.1581 cm^3
• 极化性: 48.144142 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: 3.86
• LOG S: -6.87
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5