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

• ChemBase编号: 678515
• 分子式: C24H33N7O2
• 平均质量: 451.56452
• 单一同位素质量: 451.26957333
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C24H33N7O2/c1-17(2)14-18-15-19(29-28-18)16-30-12-9-20(10-13-30)31-23(8-11-25-31)27-24(32)26-21-6-4-5-7-22(21)33-3/h4-8,11,15,17,20H,9-10,12-14,16H2,1-3H3,(H,28,29)(H2,26,27,32)
• InChIKey: BSSJJEWAEUGBNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721233
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4192175
• LogD (pH = 7.4): 2.8763554
• Log P: 3.0687416
• 摩尔折射率: 142.7249 cm^3
• 极化性: 48.872646 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.21
• LOG S: -6.12
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 6