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

• ChemBase编号: 629975
• 分子式: C23H31N7O2
• 平均质量: 437.53794
• 单一同位素质量: 437.25392327
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)C(C)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C23H31N7O2/c1-16(2)20-14-17(27-28-20)15-29-12-9-18(10-13-29)30-22(8-11-24-30)26-23(31)25-19-6-4-5-7-21(19)32-3/h4-8,11,14,16,18H,9-10,12-13,15H2,1-3H3,(H,27,28)(H2,25,26,31)
• InChIKey: JSSAMKYXLZYUPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721173
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1001371
• LogD (pH = 7.4): 2.5267415
• Log P: 2.7021267
• 摩尔折射率: 138.0469 cm^3
• 极化性: 47.033287 Å^3
• 极化表面积: 100.1 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: 6
• 质子供体: 3
• Log P: 2.69
• LOG S: -5.86
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 5